3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]benzonitrile

C39H39Cl4N5O4 — CID 160704626

IUPAC3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]benzonitrile
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)cc2Cl)[C@H](c2ccc(Cl)cc2)C1.N#Cc1ccc(N2CCNC[C@H]2c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C22H24Cl2N2O4.C17H15Cl2N3/c1-22(2,3)30-21(29)25-10-11-26(18-9-6-15(20(27)28)12-17(18)24)19(13-25)14-4-7-16(23)8-5-14;18-14-4-2-13(3-5-14)17-11-21-7-8-22(17)16-6-1-12(10-20)9-15(16)19/h4-9,12,19H,10-11,13H2,1-3H3,(H,27,28);1-6,9,17,21H,7-8,11H2/t19-;17-/m00/s1
InChIKeyRRBGEXDLKFIQLT-LCYKAAMYSA-N
MW783.58 g/mol
LogP9.51
Rot. Bonds5

About 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]benzonitrile

3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]benzonitrile (PubChem CID 160704626) has the molecular formula C39H39Cl4N5O4 and a molecular weight of 783.58 g/mol. Its IUPAC name is 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]benzonitrile
PubChem CID160704626
Molecular FormulaC39H39Cl4N5O4
Molecular Weight783.58 g/mol
Exact Mass781.18
IUPAC Name3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]benzonitrile
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)cc2Cl)[C@H](c2ccc(Cl)cc2)C1.N#Cc1ccc(N2CCNC[C@H]2c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C22H24Cl2N2O4.C17H15Cl2N3/c1-22(2,3)30-21(29)25-10-11-26(18-9-6-15(20(27)28)12-17(18)24)19(13-25)14-4-7-16(23)8-5-14;18-14-4-2-13(3-5-14)17-11-21-7-8-22(17)16-6-1-12(10-20)9-15(16)19/h4-9,12,19H,10-11,13H2,1-3H3,(H,27,28);1-6,9,17,21H,7-8,11H2/t19-;17-/m00/s1
InChIKeyRRBGEXDLKFIQLT-LCYKAAMYSA-N
XLogP9.51
TPSA109.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.58
LogP ≤ 59.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]benzonitrile with MolForge

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Related Compounds

3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-(4-methylpentanoyl)piperazin-1-yl]benzonitrile
CID 59261663
tert-butyl (2S)-2-(4-chlorophenyl)piperazine-1-carboxylate
CID 51556790
dipotassium;sodium;tert-butyl 4-[2-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperazine;hydride;oxido formate;iodide
CID 159530728
tert-butyl 3-(4-bromophenyl)-4-(4-chlorophenyl)piperazine-1-carboxylate
CID 68934467
tert-butyl N-[4-[(2S)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-2-pyridinyl]carbamate
CID 123458848
potassium;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]benzonitrile;3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]benzonitrile;2-(4-chlorophenyl)ethanol;2-(4-chlorophenyl)ethyl methanesulfonate;N,N-diethylethanamine;methanesulfonyl chloride;iodide
CID 159758478
tert-butyl 4-(4-carbonochloridoyl-2-chlorophenyl)piperazine-1-carboxylate;3-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 161281509
N-[2-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]ethyl]cyclopropanecarboxamide
CID 25164952
4-[(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile
CID 123914891
CID 160970105
CID 160970105
tert-butyl 3,4-bis[4-(cyanomethyl)phenyl]piperazine-1-carboxylate
CID 175132846
tert-butyl 3-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate
CID 103750128

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]benzonitrile (CID 160704626) is 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]benzonitrile is CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)cc2Cl)[C@H](c2ccc(Cl)cc2)C1.N#Cc1ccc(N2CCNC[C@H]2c2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]benzonitrile?
The InChIKey is RRBGEXDLKFIQLT-LCYKAAMYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O4.C17H15Cl2N3/c1-22(2,3)30-21(29)25-10-11-26(18-9-6-15(20(27)28)12-17(18)24)19(13-25)14-4-7-16(23)8-5-14;18-14-4-2-13(3-5-14)17-11-21-7-8-22(17)16-6-1-12(10-20)9-15(16)19/h4-9,12,19H,10-11,13H2,1-3H3,(H,27,28);1-6,9,17,21H,7-8,11H2/t19-;17-/m00/s1.
What are the key properties of 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]benzonitrile?
3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]benzonitrile has a molecular weight of 783.58 g/mol, XLogP of 9.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid;3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 160704626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).