3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N,N-dimethylbenzamide;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N-(2-hydroxyethyl)-N-methylbenzamide;1-[3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]phenyl]propan-1-one;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N-propylbenzamide

C114H131Cl8N15O13 — CID 158205296

IUPAC3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N,N-dimethylbenzamide;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N-(2-hydroxyethyl)-N-methylbenzamide;1-[3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]phenyl]propan-1-one;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N-propylbenzamide
SMILESCCC(=O)c1ccc(N2CCN(C[C@@](C)(O)c3ccc(CO)nc3)C[C@H]2c2ccc(Cl)cc2)c(Cl)c1.CCCNC(=O)c1ccc(N2CCN(C[C@@](C)(O)c3ccc(CO)nc3)C[C@H]2c2ccc(Cl)cc2)c(Cl)c1.CN(C)C(=O)c1ccc(N2CCN(C[C@@](C)(O)c3ccc(CO)nc3)C[C@H]2c2ccc(Cl)cc2)c(Cl)c1.CN(CCO)C(=O)c1ccc(N2CCN(C[C@@](C)(O)c3ccc(CO)nc3)C[C@H]2c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C29H34Cl2N4O4.C29H34Cl2N4O3.C28H32Cl2N4O3.C28H31Cl2N3O3/c1-29(39,22-6-9-24(18-37)32-16-22)19-34-11-12-35(27(17-34)20-3-7-23(30)8-4-20)26-10-5-21(15-25(26)31)28(38)33(2)13-14-36;1-3-12-32-28(37)21-6-11-26(25(31)15-21)35-14-13-34(17-27(35)20-4-8-23(30)9-5-20)19-29(2,38)22-7-10-24(18-36)33-16-22;1-28(37,21-7-10-23(17-35)31-15-21)18-33-12-13-34(26(16-33)19-4-8-22(29)9-5-19)25-11-6-20(14-24(25)30)27(36)32(2)3;1-3-27(35)20-6-11-25(24(30)14-20)33-13-12-32(16-26(33)19-4-8-22(29)9-5-19)18-28(2,36)21-7-10-23(17-34)31-15-21/h3-10,15-16,27,36-37,39H,11-14,17-19H2,1-2H3;4-11,15-16,27,36,38H,3,12-14,17-19H2,1-2H3,(H,32,37);4-11,14-15,26,35,37H,12-13,16-18H2,1-3H3;4-11,14-15,26,34,36H,3,12-13,16-18H2,1-2H3/t2*27-,29+;2*26-,28+/m0000/s1
InChIKeyGBKQLVZKXNPDBH-RNYCUJNISA-N
MW2203.02 g/mol
LogP18.11
Rot. Bonds33

About 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N,N-dimethylbenzamide;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N-(2-hydroxyethyl)-N-methylbenzamide;1-[3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]phenyl]propan-1-one;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N-propylbenzamide

3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N,N-dimethylbenzamide;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N-(2-hydroxyethyl)-N-methylbenzamide;1-[3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]phenyl]propan-1-one;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N-propylbenzamide (PubChem CID 158205296) has the molecular formula C114H131Cl8N15O13 and a molecular weight of 2203.02 g/mol. Its IUPAC name is 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N,N-dimethylbenzamide;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N-(2-hydroxyethyl)-N-methylbenzamide;1-[3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]phenyl]propan-1-one;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N-propylbenzamide.

Molecular Properties

Compound Name3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N,N-dimethylbenzamide;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N-(2-hydroxyethyl)-N-methylbenzamide;1-[3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]phenyl]propan-1-one;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N-propylbenzamide
PubChem CID158205296
Molecular FormulaC114H131Cl8N15O13
Molecular Weight2203.02 g/mol
Exact Mass2197.76
IUPAC Name3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N,N-dimethylbenzamide;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N-(2-hydroxyethyl)-N-methylbenzamide;1-[3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]phenyl]propan-1-one;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N-propylbenzamide
SMILESCCC(=O)c1ccc(N2CCN(C[C@@](C)(O)c3ccc(CO)nc3)C[C@H]2c2ccc(Cl)cc2)c(Cl)c1.CCCNC(=O)c1ccc(N2CCN(C[C@@](C)(O)c3ccc(CO)nc3)C[C@H]2c2ccc(Cl)cc2)c(Cl)c1.CN(C)C(=O)c1ccc(N2CCN(C[C@@](C)(O)c3ccc(CO)nc3)C[C@H]2c2ccc(Cl)cc2)c(Cl)c1.CN(CCO)C(=O)c1ccc(N2CCN(C[C@@](C)(O)c3ccc(CO)nc3)C[C@H]2c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C29H34Cl2N4O4.C29H34Cl2N4O3.C28H32Cl2N4O3.C28H31Cl2N3O3/c1-29(39,22-6-9-24(18-37)32-16-22)19-34-11-12-35(27(17-34)20-3-7-23(30)8-4-20)26-10-5-21(15-25(26)31)28(38)33(2)13-14-36;1-3-12-32-28(37)21-6-11-26(25(31)15-21)35-14-13-34(17-27(35)20-4-8-23(30)9-5-20)19-29(2,38)22-7-10-24(18-36)33-16-22;1-28(37,21-7-10-23(17-35)31-15-21)18-33-12-13-34(26(16-33)19-4-8-22(29)9-5-19)25-11-6-20(14-24(25)30)27(36)32(2)3;1-3-27(35)20-6-11-25(24(30)14-20)33-13-12-32(16-26(33)19-4-8-22(29)9-5-19)18-28(2,36)21-7-10-23(17-34)31-15-21/h3-10,15-16,27,36-37,39H,11-14,17-19H2,1-2H3;4-11,15-16,27,36,38H,3,12-14,17-19H2,1-2H3,(H,32,37);4-11,14-15,26,35,37H,12-13,16-18H2,1-3H3;4-11,14-15,26,34,36H,3,12-13,16-18H2,1-2H3/t2*27-,29+;2*26-,28+/m0000/s1
InChIKeyGBKQLVZKXNPDBH-RNYCUJNISA-N
XLogP18.11
TPSA346.34 Ų
H-Bond Donors10
H-Bond Acceptors25
Rotatable Bonds33
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002203.02
LogP ≤ 518.11
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1025

Analyze 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N,N-dimethylbenzamide;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N-(2-hydroxyethyl)-N-methylbenzamide;1-[3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]phenyl]propan-1-one;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N-propylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N,N-dimethylbenzamide;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N-(2-hydroxyethyl)-N-methylbenzamide;1-[3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]phenyl]propan-1-one;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N-propylbenzamide?
The IUPAC name of 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N,N-dimethylbenzamide;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N-(2-hydroxyethyl)-N-methylbenzamide;1-[3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]phenyl]propan-1-one;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N-propylbenzamide (CID 158205296) is 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N,N-dimethylbenzamide;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N-(2-hydroxyethyl)-N-methylbenzamide;1-[3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]phenyl]propan-1-one;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N-propylbenzamide.
What is the SMILES notation for 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N,N-dimethylbenzamide;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N-(2-hydroxyethyl)-N-methylbenzamide;1-[3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]phenyl]propan-1-one;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N-propylbenzamide?
The canonical SMILES for 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N,N-dimethylbenzamide;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N-(2-hydroxyethyl)-N-methylbenzamide;1-[3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]phenyl]propan-1-one;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N-propylbenzamide is CCC(=O)c1ccc(N2CCN(C[C@@](C)(O)c3ccc(CO)nc3)C[C@H]2c2ccc(Cl)cc2)c(Cl)c1.CCCNC(=O)c1ccc(N2CCN(C[C@@](C)(O)c3ccc(CO)nc3)C[C@H]2c2ccc(Cl)cc2)c(Cl)c1.CN(C)C(=O)c1ccc(N2CCN(C[C@@](C)(O)c3ccc(CO)nc3)C[C@H]2c2ccc(Cl)cc2)c(Cl)c1.CN(CCO)C(=O)c1ccc(N2CCN(C[C@@](C)(O)c3ccc(CO)nc3)C[C@H]2c2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N,N-dimethylbenzamide;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N-(2-hydroxyethyl)-N-methylbenzamide;1-[3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]phenyl]propan-1-one;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N-propylbenzamide?
The InChIKey is GBKQLVZKXNPDBH-RNYCUJNISA-N. The full InChI is InChI=1S/C29H34Cl2N4O4.C29H34Cl2N4O3.C28H32Cl2N4O3.C28H31Cl2N3O3/c1-29(39,22-6-9-24(18-37)32-16-22)19-34-11-12-35(27(17-34)20-3-7-23(30)8-4-20)26-10-5-21(15-25(26)31)28(38)33(2)13-14-36;1-3-12-32-28(37)21-6-11-26(25(31)15-21)35-14-13-34(17-27(35)20-4-8-23(30)9-5-20)19-29(2,38)22-7-10-24(18-36)33-16-22;1-28(37,21-7-10-23(17-35)31-15-21)18-33-12-13-34(26(16-33)19-4-8-22(29)9-5-19)25-11-6-20(14-24(25)30)27(36)32(2)3;1-3-27(35)20-6-11-25(24(30)14-20)33-13-12-32(16-26(33)19-4-8-22(29)9-5-19)18-28(2,36)21-7-10-23(17-34)31-15-21/h3-10,15-16,27,36-37,39H,11-14,17-19H2,1-2H3;4-11,15-16,27,36,38H,3,12-14,17-19H2,1-2H3,(H,32,37);4-11,14-15,26,35,37H,12-13,16-18H2,1-3H3;4-11,14-15,26,34,36H,3,12-13,16-18H2,1-2H3/t2*27-,29+;2*26-,28+/m0000/s1.
What are the key properties of 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N,N-dimethylbenzamide;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N-(2-hydroxyethyl)-N-methylbenzamide;1-[3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]phenyl]propan-1-one;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N-propylbenzamide?
3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N,N-dimethylbenzamide;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N-(2-hydroxyethyl)-N-methylbenzamide;1-[3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]phenyl]propan-1-one;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N-propylbenzamide has a molecular weight of 2203.02 g/mol, XLogP of 18.11, 33 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N,N-dimethylbenzamide;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N-(2-hydroxyethyl)-N-methylbenzamide;1-[3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]phenyl]propan-1-one;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N-propylbenzamide is sourced from PubChem (CID 158205296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).