2-[[2-(4-benzhydrylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino]-5-chlorobenzoic acid

C32H34ClN3O4 — CID 67163554

IUPAC2-[[2-(4-benzhydrylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino]-5-chlorobenzoic acid
SMILESO=C(O)c1cc(Cl)ccc1NC(=O)C1CCCCC1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C32H34ClN3O4/c33-24-15-16-28(27(21-24)32(39)40)34-30(37)25-13-7-8-14-26(25)31(38)36-19-17-35(18-20-36)29(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-6,9-12,15-16,21,25-26,29H,7-8,13-14,17-20H2,(H,34,37)(H,39,40)
InChIKeySYHDFXFISLWIIA-UHFFFAOYSA-N
MW560.09 g/mol
LogP5.72
Rot. Bonds7

About 2-[[2-(4-benzhydrylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino]-5-chlorobenzoic acid

2-[[2-(4-benzhydrylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino]-5-chlorobenzoic acid (PubChem CID 67163554) has the molecular formula C32H34ClN3O4 and a molecular weight of 560.09 g/mol. Its IUPAC name is 2-[[2-(4-benzhydrylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino]-5-chlorobenzoic acid.

Molecular Properties

Compound Name2-[[2-(4-benzhydrylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino]-5-chlorobenzoic acid
PubChem CID67163554
Molecular FormulaC32H34ClN3O4
Molecular Weight560.09 g/mol
Exact Mass559.22
IUPAC Name2-[[2-(4-benzhydrylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino]-5-chlorobenzoic acid
SMILESO=C(O)c1cc(Cl)ccc1NC(=O)C1CCCCC1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C32H34ClN3O4/c33-24-15-16-28(27(21-24)32(39)40)34-30(37)25-13-7-8-14-26(25)31(38)36-19-17-35(18-20-36)29(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-6,9-12,15-16,21,25-26,29H,7-8,13-14,17-20H2,(H,34,37)(H,39,40)
InChIKeySYHDFXFISLWIIA-UHFFFAOYSA-N
XLogP5.72
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.09
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(4-benzhydrylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino]-5-chlorobenzoic acid with MolForge

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Related Compounds

cis-(1R,2S)-2-[(2-benzoyl-4-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 40548385
5-(4-benzhydrylpiperazin-1-yl)-2-(cyclopropanecarbonylamino)benzoic acid
CID 50782148
5-chloro-2-(cyclobutanecarbonylamino)benzoic acid
CID 16775751
4-[(4-chlorophenyl)-phenylmethyl]-N-cyclopentylpiperazine-1-carboxamide
CID 46100874
(4-benzhydrylpiperazin-1-yl)-(2,4-dichlorophenyl)methanone
CID 1083374
2-[[5-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-chlorobenzoic acid
CID 25174278
5-chloro-2-(pyrrolidine-2-carbonylamino)benzoic acid
CID 61157828
cis-(1R,2S)-2-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 982056
methyl 2-[[2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-methylamino]acetyl]amino]-5-chlorobenzoate
CID 51040804
4-benzhydryl-N-(5-chloro-2-methoxyphenyl)piperazine-1-carboxamide
CID 2956120
1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-3-(2,4-dichlorophenyl)urea
CID 42696639
(4-benzhydrylpiperazin-1-yl)-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methanone
CID 100685665

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-benzhydrylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino]-5-chlorobenzoic acid?
The IUPAC name of 2-[[2-(4-benzhydrylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino]-5-chlorobenzoic acid (CID 67163554) is 2-[[2-(4-benzhydrylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino]-5-chlorobenzoic acid.
What is the SMILES notation for 2-[[2-(4-benzhydrylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino]-5-chlorobenzoic acid?
The canonical SMILES for 2-[[2-(4-benzhydrylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino]-5-chlorobenzoic acid is O=C(O)c1cc(Cl)ccc1NC(=O)C1CCCCC1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-[[2-(4-benzhydrylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino]-5-chlorobenzoic acid?
The InChIKey is SYHDFXFISLWIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN3O4/c33-24-15-16-28(27(21-24)32(39)40)34-30(37)25-13-7-8-14-26(25)31(38)36-19-17-35(18-20-36)29(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-6,9-12,15-16,21,25-26,29H,7-8,13-14,17-20H2,(H,34,37)(H,39,40).
What are the key properties of 2-[[2-(4-benzhydrylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino]-5-chlorobenzoic acid?
2-[[2-(4-benzhydrylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino]-5-chlorobenzoic acid has a molecular weight of 560.09 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-benzhydrylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino]-5-chlorobenzoic acid is sourced from PubChem (CID 67163554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).