4-benzyl-N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)sulfonyl-N-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide

C32H34ClFN4O3S — CID 23600585

IUPAC4-benzyl-N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)sulfonyl-N-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide
SMILESCn1ccnc1CN(CCc1ccc(Cl)cc1)C(=O)C1(Cc2ccccc2)CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C32H34ClFN4O3S/c1-36-22-18-35-30(36)24-37(19-15-25-7-9-27(33)10-8-25)31(39)32(23-26-5-3-2-4-6-26)16-20-38(21-17-32)42(40,41)29-13-11-28(34)12-14-29/h2-14,18,22H,15-17,19-21,23-24H2,1H3
InChIKeyBOJWHDZULFBHFU-UHFFFAOYSA-N
MW609.17 g/mol
LogP5.50
Rot. Bonds10

About 4-benzyl-N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)sulfonyl-N-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide

4-benzyl-N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)sulfonyl-N-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide (PubChem CID 23600585) has the molecular formula C32H34ClFN4O3S and a molecular weight of 609.17 g/mol. Its IUPAC name is 4-benzyl-N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)sulfonyl-N-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)sulfonyl-N-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide
PubChem CID23600585
Molecular FormulaC32H34ClFN4O3S
Molecular Weight609.17 g/mol
Exact Mass608.20
IUPAC Name4-benzyl-N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)sulfonyl-N-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide
SMILESCn1ccnc1CN(CCc1ccc(Cl)cc1)C(=O)C1(Cc2ccccc2)CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C32H34ClFN4O3S/c1-36-22-18-35-30(36)24-37(19-15-25-7-9-27(33)10-8-25)31(39)32(23-26-5-3-2-4-6-26)16-20-38(21-17-32)42(40,41)29-13-11-28(34)12-14-29/h2-14,18,22H,15-17,19-21,23-24H2,1H3
InChIKeyBOJWHDZULFBHFU-UHFFFAOYSA-N
XLogP5.50
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.17
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)sulfonyl-N-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide?
The IUPAC name of 4-benzyl-N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)sulfonyl-N-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide (CID 23600585) is 4-benzyl-N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)sulfonyl-N-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 4-benzyl-N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)sulfonyl-N-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 4-benzyl-N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)sulfonyl-N-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide is Cn1ccnc1CN(CCc1ccc(Cl)cc1)C(=O)C1(Cc2ccccc2)CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-benzyl-N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)sulfonyl-N-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide?
The InChIKey is BOJWHDZULFBHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClFN4O3S/c1-36-22-18-35-30(36)24-37(19-15-25-7-9-27(33)10-8-25)31(39)32(23-26-5-3-2-4-6-26)16-20-38(21-17-32)42(40,41)29-13-11-28(34)12-14-29/h2-14,18,22H,15-17,19-21,23-24H2,1H3.
What are the key properties of 4-benzyl-N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)sulfonyl-N-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide?
4-benzyl-N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)sulfonyl-N-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide has a molecular weight of 609.17 g/mol, XLogP of 5.50, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)sulfonyl-N-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 23600585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).