methyl 3-[3-[[4-(4-chlorophenyl)phenyl]methylcarbamoyl]piperidin-1-yl]benzoate

C27H27ClN2O3 — CID 58992588

IUPACmethyl 3-[3-[[4-(4-chlorophenyl)phenyl]methylcarbamoyl]piperidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCCC(C(=O)NCc3ccc(-c4ccc(Cl)cc4)cc3)C2)c1
InChIInChI=1S/C27H27ClN2O3/c1-33-27(32)22-4-2-6-25(16-22)30-15-3-5-23(18-30)26(31)29-17-19-7-9-20(10-8-19)21-11-13-24(28)14-12-21/h2,4,6-14,16,23H,3,5,15,17-18H2,1H3,(H,29,31)
InChIKeyIMSJYNFKDIVZAM-UHFFFAOYSA-N
MW462.98 g/mol
LogP5.33
Rot. Bonds6

About methyl 3-[3-[[4-(4-chlorophenyl)phenyl]methylcarbamoyl]piperidin-1-yl]benzoate

methyl 3-[3-[[4-(4-chlorophenyl)phenyl]methylcarbamoyl]piperidin-1-yl]benzoate (PubChem CID 58992588) has the molecular formula C27H27ClN2O3 and a molecular weight of 462.98 g/mol. Its IUPAC name is methyl 3-[3-[[4-(4-chlorophenyl)phenyl]methylcarbamoyl]piperidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[[4-(4-chlorophenyl)phenyl]methylcarbamoyl]piperidin-1-yl]benzoate
PubChem CID58992588
Molecular FormulaC27H27ClN2O3
Molecular Weight462.98 g/mol
Exact Mass462.17
IUPAC Namemethyl 3-[3-[[4-(4-chlorophenyl)phenyl]methylcarbamoyl]piperidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCCC(C(=O)NCc3ccc(-c4ccc(Cl)cc4)cc3)C2)c1
InChIInChI=1S/C27H27ClN2O3/c1-33-27(32)22-4-2-6-25(16-22)30-15-3-5-23(18-30)26(31)29-17-19-7-9-20(10-8-19)21-11-13-24(28)14-12-21/h2,4,6-14,16,23H,3,5,15,17-18H2,1H3,(H,29,31)
InChIKeyIMSJYNFKDIVZAM-UHFFFAOYSA-N
XLogP5.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.98
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[3-[[4-(4-chlorophenyl)phenyl]methylcarbamoyl]piperidin-1-yl]benzoate with MolForge

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Related Compounds

(3R)-N-[(4-chlorophenyl)methyl]-1-pyridin-4-ylpiperidine-3-carboxamide
CID 92882098
(3R)-N-[(4-chlorophenyl)methyl]-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085941
N-[(4-chlorophenyl)methyl]-1-(6-methoxypyridazin-3-yl)piperidine-3-carboxamide
CID 71701098
(3R)-N-[(4-chlorophenyl)methyl]-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperidine-3-carboxamide
CID 95086121
1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 53071266
(3R)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 95069703
methyl 3-[(3R)-3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoate
CID 58992616
(3R)-N-[(3-chlorophenyl)methyl]-1-pyridin-4-ylpiperidine-3-carboxamide
CID 92882096
N-[(4-chlorophenyl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
CID 20893003
(3R)-1-(4-chlorobenzoyl)-N-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 8713114
(3S)-N-[(4-chlorophenyl)methyl]-1-(3-ethoxyquinoxalin-2-yl)piperidine-3-carboxamide
CID 97047786
(3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 95115799

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[4-(4-chlorophenyl)phenyl]methylcarbamoyl]piperidin-1-yl]benzoate?
The IUPAC name of methyl 3-[3-[[4-(4-chlorophenyl)phenyl]methylcarbamoyl]piperidin-1-yl]benzoate (CID 58992588) is methyl 3-[3-[[4-(4-chlorophenyl)phenyl]methylcarbamoyl]piperidin-1-yl]benzoate.
What is the SMILES notation for methyl 3-[3-[[4-(4-chlorophenyl)phenyl]methylcarbamoyl]piperidin-1-yl]benzoate?
The canonical SMILES for methyl 3-[3-[[4-(4-chlorophenyl)phenyl]methylcarbamoyl]piperidin-1-yl]benzoate is COC(=O)c1cccc(N2CCCC(C(=O)NCc3ccc(-c4ccc(Cl)cc4)cc3)C2)c1.
What is the InChIKey of methyl 3-[3-[[4-(4-chlorophenyl)phenyl]methylcarbamoyl]piperidin-1-yl]benzoate?
The InChIKey is IMSJYNFKDIVZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O3/c1-33-27(32)22-4-2-6-25(16-22)30-15-3-5-23(18-30)26(31)29-17-19-7-9-20(10-8-19)21-11-13-24(28)14-12-21/h2,4,6-14,16,23H,3,5,15,17-18H2,1H3,(H,29,31).
What are the key properties of methyl 3-[3-[[4-(4-chlorophenyl)phenyl]methylcarbamoyl]piperidin-1-yl]benzoate?
methyl 3-[3-[[4-(4-chlorophenyl)phenyl]methylcarbamoyl]piperidin-1-yl]benzoate has a molecular weight of 462.98 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[[4-(4-chlorophenyl)phenyl]methylcarbamoyl]piperidin-1-yl]benzoate is sourced from PubChem (CID 58992588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).