[4-[1-(aminomethyl)cyclohexyl]piperazin-1-yl]-[(3S,4R)-4-(4-chlorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone;N-[[1-[4-[(3S,4R)-4-(4-chlorophenyl)-1-propan-2-ylpyrrolidine-3-carbonyl]piperazin-1-yl]cyclohexyl]methyl]-2-phenylacetamide;2-phenylacetic acid

C66H92Cl2N8O5 — CID 160683375

IUPAC[4-[1-(aminomethyl)cyclohexyl]piperazin-1-yl]-[(3S,4R)-4-(4-chlorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone;N-[[1-[4-[(3S,4R)-4-(4-chlorophenyl)-1-propan-2-ylpyrrolidine-3-carbonyl]piperazin-1-yl]cyclohexyl]methyl]-2-phenylacetamide;2-phenylacetic acid
SMILESCC(C)N1C[C@@H](C(=O)N2CCN(C3(CN)CCCCC3)CC2)[C@H](c2ccc(Cl)cc2)C1.CC(C)N1C[C@@H](C(=O)N2CCN(C3(CNC(=O)Cc4ccccc4)CCCCC3)CC2)[C@H](c2ccc(Cl)cc2)C1.O=C(O)Cc1ccccc1
InChIInChI=1S/C33H45ClN4O2.C25H39ClN4O.C8H8O2/c1-25(2)37-22-29(27-11-13-28(34)14-12-27)30(23-37)32(40)36-17-19-38(20-18-36)33(15-7-4-8-16-33)24-35-31(39)21-26-9-5-3-6-10-26;1-19(2)29-16-22(20-6-8-21(26)9-7-20)23(17-29)24(31)28-12-14-30(15-13-28)25(18-27)10-4-3-5-11-25;9-8(10)6-7-4-2-1-3-5-7/h3,5-6,9-14,25,29-30H,4,7-8,15-24H2,1-2H3,(H,35,39);6-9,19,22-23H,3-5,10-18,27H2,1-2H3;1-5H,6H2,(H,9,10)/t29-,30+;22-,23+;/m00./s1
InChIKeyROLCOEQKNZRHAI-UYFIHSAWSA-N
MW1148.42 g/mol
LogP9.85
Rot. Bonds15

About [4-[1-(aminomethyl)cyclohexyl]piperazin-1-yl]-[(3S,4R)-4-(4-chlorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone;N-[[1-[4-[(3S,4R)-4-(4-chlorophenyl)-1-propan-2-ylpyrrolidine-3-carbonyl]piperazin-1-yl]cyclohexyl]methyl]-2-phenylacetamide;2-phenylacetic acid

[4-[1-(aminomethyl)cyclohexyl]piperazin-1-yl]-[(3S,4R)-4-(4-chlorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone;N-[[1-[4-[(3S,4R)-4-(4-chlorophenyl)-1-propan-2-ylpyrrolidine-3-carbonyl]piperazin-1-yl]cyclohexyl]methyl]-2-phenylacetamide;2-phenylacetic acid (PubChem CID 160683375) has the molecular formula C66H92Cl2N8O5 and a molecular weight of 1148.42 g/mol. Its IUPAC name is [4-[1-(aminomethyl)cyclohexyl]piperazin-1-yl]-[(3S,4R)-4-(4-chlorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone;N-[[1-[4-[(3S,4R)-4-(4-chlorophenyl)-1-propan-2-ylpyrrolidine-3-carbonyl]piperazin-1-yl]cyclohexyl]methyl]-2-phenylacetamide;2-phenylacetic acid.

Molecular Properties

Compound Name[4-[1-(aminomethyl)cyclohexyl]piperazin-1-yl]-[(3S,4R)-4-(4-chlorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone;N-[[1-[4-[(3S,4R)-4-(4-chlorophenyl)-1-propan-2-ylpyrrolidine-3-carbonyl]piperazin-1-yl]cyclohexyl]methyl]-2-phenylacetamide;2-phenylacetic acid
PubChem CID160683375
Molecular FormulaC66H92Cl2N8O5
Molecular Weight1148.42 g/mol
Exact Mass1146.66
IUPAC Name[4-[1-(aminomethyl)cyclohexyl]piperazin-1-yl]-[(3S,4R)-4-(4-chlorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone;N-[[1-[4-[(3S,4R)-4-(4-chlorophenyl)-1-propan-2-ylpyrrolidine-3-carbonyl]piperazin-1-yl]cyclohexyl]methyl]-2-phenylacetamide;2-phenylacetic acid
SMILESCC(C)N1C[C@@H](C(=O)N2CCN(C3(CN)CCCCC3)CC2)[C@H](c2ccc(Cl)cc2)C1.CC(C)N1C[C@@H](C(=O)N2CCN(C3(CNC(=O)Cc4ccccc4)CCCCC3)CC2)[C@H](c2ccc(Cl)cc2)C1.O=C(O)Cc1ccccc1
InChIInChI=1S/C33H45ClN4O2.C25H39ClN4O.C8H8O2/c1-25(2)37-22-29(27-11-13-28(34)14-12-27)30(23-37)32(40)36-17-19-38(20-18-36)33(15-7-4-8-16-33)24-35-31(39)21-26-9-5-3-6-10-26;1-19(2)29-16-22(20-6-8-21(26)9-7-20)23(17-29)24(31)28-12-14-30(15-13-28)25(18-27)10-4-3-5-11-25;9-8(10)6-7-4-2-1-3-5-7/h3,5-6,9-14,25,29-30H,4,7-8,15-24H2,1-2H3,(H,35,39);6-9,19,22-23H,3-5,10-18,27H2,1-2H3;1-5H,6H2,(H,9,10)/t29-,30+;22-,23+;/m00./s1
InChIKeyROLCOEQKNZRHAI-UYFIHSAWSA-N
XLogP9.85
TPSA146.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001148.42
LogP ≤ 59.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [4-[1-(aminomethyl)cyclohexyl]piperazin-1-yl]-[(3S,4R)-4-(4-chlorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone;N-[[1-[4-[(3S,4R)-4-(4-chlorophenyl)-1-propan-2-ylpyrrolidine-3-carbonyl]piperazin-1-yl]cyclohexyl]methyl]-2-phenylacetamide;2-phenylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[1-(aminomethyl)cyclohexyl]piperazin-1-yl]-[(3S,4R)-4-(4-chlorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone;N-[[1-[4-[(3S,4R)-4-(4-chlorophenyl)-1-propan-2-ylpyrrolidine-3-carbonyl]piperazin-1-yl]cyclohexyl]methyl]-2-phenylacetamide;2-phenylacetic acid?
The IUPAC name of [4-[1-(aminomethyl)cyclohexyl]piperazin-1-yl]-[(3S,4R)-4-(4-chlorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone;N-[[1-[4-[(3S,4R)-4-(4-chlorophenyl)-1-propan-2-ylpyrrolidine-3-carbonyl]piperazin-1-yl]cyclohexyl]methyl]-2-phenylacetamide;2-phenylacetic acid (CID 160683375) is [4-[1-(aminomethyl)cyclohexyl]piperazin-1-yl]-[(3S,4R)-4-(4-chlorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone;N-[[1-[4-[(3S,4R)-4-(4-chlorophenyl)-1-propan-2-ylpyrrolidine-3-carbonyl]piperazin-1-yl]cyclohexyl]methyl]-2-phenylacetamide;2-phenylacetic acid.
What is the SMILES notation for [4-[1-(aminomethyl)cyclohexyl]piperazin-1-yl]-[(3S,4R)-4-(4-chlorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone;N-[[1-[4-[(3S,4R)-4-(4-chlorophenyl)-1-propan-2-ylpyrrolidine-3-carbonyl]piperazin-1-yl]cyclohexyl]methyl]-2-phenylacetamide;2-phenylacetic acid?
The canonical SMILES for [4-[1-(aminomethyl)cyclohexyl]piperazin-1-yl]-[(3S,4R)-4-(4-chlorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone;N-[[1-[4-[(3S,4R)-4-(4-chlorophenyl)-1-propan-2-ylpyrrolidine-3-carbonyl]piperazin-1-yl]cyclohexyl]methyl]-2-phenylacetamide;2-phenylacetic acid is CC(C)N1C[C@@H](C(=O)N2CCN(C3(CN)CCCCC3)CC2)[C@H](c2ccc(Cl)cc2)C1.CC(C)N1C[C@@H](C(=O)N2CCN(C3(CNC(=O)Cc4ccccc4)CCCCC3)CC2)[C@H](c2ccc(Cl)cc2)C1.O=C(O)Cc1ccccc1.
What is the InChIKey of [4-[1-(aminomethyl)cyclohexyl]piperazin-1-yl]-[(3S,4R)-4-(4-chlorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone;N-[[1-[4-[(3S,4R)-4-(4-chlorophenyl)-1-propan-2-ylpyrrolidine-3-carbonyl]piperazin-1-yl]cyclohexyl]methyl]-2-phenylacetamide;2-phenylacetic acid?
The InChIKey is ROLCOEQKNZRHAI-UYFIHSAWSA-N. The full InChI is InChI=1S/C33H45ClN4O2.C25H39ClN4O.C8H8O2/c1-25(2)37-22-29(27-11-13-28(34)14-12-27)30(23-37)32(40)36-17-19-38(20-18-36)33(15-7-4-8-16-33)24-35-31(39)21-26-9-5-3-6-10-26;1-19(2)29-16-22(20-6-8-21(26)9-7-20)23(17-29)24(31)28-12-14-30(15-13-28)25(18-27)10-4-3-5-11-25;9-8(10)6-7-4-2-1-3-5-7/h3,5-6,9-14,25,29-30H,4,7-8,15-24H2,1-2H3,(H,35,39);6-9,19,22-23H,3-5,10-18,27H2,1-2H3;1-5H,6H2,(H,9,10)/t29-,30+;22-,23+;/m00./s1.
What are the key properties of [4-[1-(aminomethyl)cyclohexyl]piperazin-1-yl]-[(3S,4R)-4-(4-chlorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone;N-[[1-[4-[(3S,4R)-4-(4-chlorophenyl)-1-propan-2-ylpyrrolidine-3-carbonyl]piperazin-1-yl]cyclohexyl]methyl]-2-phenylacetamide;2-phenylacetic acid?
[4-[1-(aminomethyl)cyclohexyl]piperazin-1-yl]-[(3S,4R)-4-(4-chlorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone;N-[[1-[4-[(3S,4R)-4-(4-chlorophenyl)-1-propan-2-ylpyrrolidine-3-carbonyl]piperazin-1-yl]cyclohexyl]methyl]-2-phenylacetamide;2-phenylacetic acid has a molecular weight of 1148.42 g/mol, XLogP of 9.85, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(aminomethyl)cyclohexyl]piperazin-1-yl]-[(3S,4R)-4-(4-chlorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone;N-[[1-[4-[(3S,4R)-4-(4-chlorophenyl)-1-propan-2-ylpyrrolidine-3-carbonyl]piperazin-1-yl]cyclohexyl]methyl]-2-phenylacetamide;2-phenylacetic acid is sourced from PubChem (CID 160683375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).