(2R)-N-[2-(3-chlorophenyl)ethyl]-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;(2R)-4-(3-chloro-2-pyridinyl)-N-[2-(3,4-dimethylphenyl)ethyl]-2-methylpiperazine-1-carboxamide

C40H49Cl3N8O2 — CID 157222409

IUPAC(2R)-N-[2-(3-chlorophenyl)ethyl]-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;(2R)-4-(3-chloro-2-pyridinyl)-N-[2-(3,4-dimethylphenyl)ethyl]-2-methylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncccc2Cl)CCN1C(=O)NCCc1cccc(Cl)c1.Cc1ccc(CCNC(=O)N2CCN(c3ncccc3Cl)C[C@H]2C)cc1C
InChIInChI=1S/C21H27ClN4O.C19H22Cl2N4O/c1-15-6-7-18(13-16(15)2)8-10-24-21(27)26-12-11-25(14-17(26)3)20-19(22)5-4-9-23-20;1-14-13-24(18-17(21)6-3-8-22-18)10-11-25(14)19(26)23-9-7-15-4-2-5-16(20)12-15/h4-7,9,13,17H,8,10-12,14H2,1-3H3,(H,24,27);2-6,8,12,14H,7,9-11,13H2,1H3,(H,23,26)/t17-;14-/m11/s1
InChIKeyATDMKRJJNJCFOP-YXVKPHOCSA-N
MW780.25 g/mol
LogP7.67
Rot. Bonds8

About (2R)-N-[2-(3-chlorophenyl)ethyl]-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;(2R)-4-(3-chloro-2-pyridinyl)-N-[2-(3,4-dimethylphenyl)ethyl]-2-methylpiperazine-1-carboxamide

(2R)-N-[2-(3-chlorophenyl)ethyl]-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;(2R)-4-(3-chloro-2-pyridinyl)-N-[2-(3,4-dimethylphenyl)ethyl]-2-methylpiperazine-1-carboxamide (PubChem CID 157222409) has the molecular formula C40H49Cl3N8O2 and a molecular weight of 780.25 g/mol. Its IUPAC name is (2R)-N-[2-(3-chlorophenyl)ethyl]-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;(2R)-4-(3-chloro-2-pyridinyl)-N-[2-(3,4-dimethylphenyl)ethyl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[2-(3-chlorophenyl)ethyl]-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;(2R)-4-(3-chloro-2-pyridinyl)-N-[2-(3,4-dimethylphenyl)ethyl]-2-methylpiperazine-1-carboxamide
PubChem CID157222409
Molecular FormulaC40H49Cl3N8O2
Molecular Weight780.25 g/mol
Exact Mass778.30
IUPAC Name(2R)-N-[2-(3-chlorophenyl)ethyl]-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;(2R)-4-(3-chloro-2-pyridinyl)-N-[2-(3,4-dimethylphenyl)ethyl]-2-methylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncccc2Cl)CCN1C(=O)NCCc1cccc(Cl)c1.Cc1ccc(CCNC(=O)N2CCN(c3ncccc3Cl)C[C@H]2C)cc1C
InChIInChI=1S/C21H27ClN4O.C19H22Cl2N4O/c1-15-6-7-18(13-16(15)2)8-10-24-21(27)26-12-11-25(14-17(26)3)20-19(22)5-4-9-23-20;1-14-13-24(18-17(21)6-3-8-22-18)10-11-25(14)19(26)23-9-7-15-4-2-5-16(20)12-15/h4-7,9,13,17H,8,10-12,14H2,1-3H3,(H,24,27);2-6,8,12,14H,7,9-11,13H2,1H3,(H,23,26)/t17-;14-/m11/s1
InChIKeyATDMKRJJNJCFOP-YXVKPHOCSA-N
XLogP7.67
TPSA96.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.25
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-N-[2-(3-chlorophenyl)ethyl]-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;(2R)-4-(3-chloro-2-pyridinyl)-N-[2-(3,4-dimethylphenyl)ethyl]-2-methylpiperazine-1-carboxamide with MolForge

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Related Compounds

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CID 10694111
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N-(3-chloro-2-pyridinyl)-4-phenyl-N-[(3R)-piperidin-3-yl]piperidine-1-carboxamide
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N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-chloropyridin-2-yl)piperazine-1-carboxamide
CID 129105290
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CID 162652886
N-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-5-ethyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
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[(3-Chlorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamic acid
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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(3-chlorophenyl)ethyl]-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;(2R)-4-(3-chloro-2-pyridinyl)-N-[2-(3,4-dimethylphenyl)ethyl]-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2R)-N-[2-(3-chlorophenyl)ethyl]-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;(2R)-4-(3-chloro-2-pyridinyl)-N-[2-(3,4-dimethylphenyl)ethyl]-2-methylpiperazine-1-carboxamide (CID 157222409) is (2R)-N-[2-(3-chlorophenyl)ethyl]-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;(2R)-4-(3-chloro-2-pyridinyl)-N-[2-(3,4-dimethylphenyl)ethyl]-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[2-(3-chlorophenyl)ethyl]-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;(2R)-4-(3-chloro-2-pyridinyl)-N-[2-(3,4-dimethylphenyl)ethyl]-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[2-(3-chlorophenyl)ethyl]-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;(2R)-4-(3-chloro-2-pyridinyl)-N-[2-(3,4-dimethylphenyl)ethyl]-2-methylpiperazine-1-carboxamide is C[C@@H]1CN(c2ncccc2Cl)CCN1C(=O)NCCc1cccc(Cl)c1.Cc1ccc(CCNC(=O)N2CCN(c3ncccc3Cl)C[C@H]2C)cc1C.
What is the InChIKey of (2R)-N-[2-(3-chlorophenyl)ethyl]-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;(2R)-4-(3-chloro-2-pyridinyl)-N-[2-(3,4-dimethylphenyl)ethyl]-2-methylpiperazine-1-carboxamide?
The InChIKey is ATDMKRJJNJCFOP-YXVKPHOCSA-N. The full InChI is InChI=1S/C21H27ClN4O.C19H22Cl2N4O/c1-15-6-7-18(13-16(15)2)8-10-24-21(27)26-12-11-25(14-17(26)3)20-19(22)5-4-9-23-20;1-14-13-24(18-17(21)6-3-8-22-18)10-11-25(14)19(26)23-9-7-15-4-2-5-16(20)12-15/h4-7,9,13,17H,8,10-12,14H2,1-3H3,(H,24,27);2-6,8,12,14H,7,9-11,13H2,1H3,(H,23,26)/t17-;14-/m11/s1.
What are the key properties of (2R)-N-[2-(3-chlorophenyl)ethyl]-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;(2R)-4-(3-chloro-2-pyridinyl)-N-[2-(3,4-dimethylphenyl)ethyl]-2-methylpiperazine-1-carboxamide?
(2R)-N-[2-(3-chlorophenyl)ethyl]-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;(2R)-4-(3-chloro-2-pyridinyl)-N-[2-(3,4-dimethylphenyl)ethyl]-2-methylpiperazine-1-carboxamide has a molecular weight of 780.25 g/mol, XLogP of 7.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(3-chlorophenyl)ethyl]-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;(2R)-4-(3-chloro-2-pyridinyl)-N-[2-(3,4-dimethylphenyl)ethyl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 157222409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).