1-(5-bromo-3-pyridinyl)-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]cyclopentane-1-carboxamide

C27H28BrClN2O — CID 10217932

IUPAC1-(5-bromo-3-pyridinyl)-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]cyclopentane-1-carboxamide
SMILESCC(NC(=O)C1(c2cncc(Br)c2)CCCC1)C(Cc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C27H28BrClN2O/c1-19(25(21-7-3-2-4-8-21)15-20-9-11-24(29)12-10-20)31-26(32)27(13-5-6-14-27)22-16-23(28)18-30-17-22/h2-4,7-12,16-19,25H,5-6,13-15H2,1H3,(H,31,32)
InChIKeyOHGBWDQSXILFAH-UHFFFAOYSA-N
MW511.89 g/mol
LogP6.84
Rot. Bonds7

About 1-(5-bromo-3-pyridinyl)-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]cyclopentane-1-carboxamide

1-(5-bromo-3-pyridinyl)-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]cyclopentane-1-carboxamide (PubChem CID 10217932) has the molecular formula C27H28BrClN2O and a molecular weight of 511.89 g/mol. Its IUPAC name is 1-(5-bromo-3-pyridinyl)-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-(5-bromo-3-pyridinyl)-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]cyclopentane-1-carboxamide
PubChem CID10217932
Molecular FormulaC27H28BrClN2O
Molecular Weight511.89 g/mol
Exact Mass510.11
IUPAC Name1-(5-bromo-3-pyridinyl)-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]cyclopentane-1-carboxamide
SMILESCC(NC(=O)C1(c2cncc(Br)c2)CCCC1)C(Cc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C27H28BrClN2O/c1-19(25(21-7-3-2-4-8-21)15-20-9-11-24(29)12-10-20)31-26(32)27(13-5-6-14-27)22-16-23(28)18-30-17-22/h2-4,7-12,16-19,25H,5-6,13-15H2,1H3,(H,31,32)
InChIKeyOHGBWDQSXILFAH-UHFFFAOYSA-N
XLogP6.84
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.89
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-pyridinyl)-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]cyclopentane-1-carboxamide?
The IUPAC name of 1-(5-bromo-3-pyridinyl)-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]cyclopentane-1-carboxamide (CID 10217932) is 1-(5-bromo-3-pyridinyl)-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]cyclopentane-1-carboxamide.
What is the SMILES notation for 1-(5-bromo-3-pyridinyl)-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]cyclopentane-1-carboxamide?
The canonical SMILES for 1-(5-bromo-3-pyridinyl)-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]cyclopentane-1-carboxamide is CC(NC(=O)C1(c2cncc(Br)c2)CCCC1)C(Cc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 1-(5-bromo-3-pyridinyl)-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]cyclopentane-1-carboxamide?
The InChIKey is OHGBWDQSXILFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrClN2O/c1-19(25(21-7-3-2-4-8-21)15-20-9-11-24(29)12-10-20)31-26(32)27(13-5-6-14-27)22-16-23(28)18-30-17-22/h2-4,7-12,16-19,25H,5-6,13-15H2,1H3,(H,31,32).
What are the key properties of 1-(5-bromo-3-pyridinyl)-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]cyclopentane-1-carboxamide?
1-(5-bromo-3-pyridinyl)-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]cyclopentane-1-carboxamide has a molecular weight of 511.89 g/mol, XLogP of 6.84, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-pyridinyl)-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]cyclopentane-1-carboxamide is sourced from PubChem (CID 10217932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).