6-[4-[(5-chloro-2-phenylbenzoyl)amino]piperidin-1-yl]-3-methyl-3-phenylhexanoic acid

C31H35ClN2O3 — CID 70132830

IUPAC6-[4-[(5-chloro-2-phenylbenzoyl)amino]piperidin-1-yl]-3-methyl-3-phenylhexanoic acid
SMILESCC(CCCN1CCC(NC(=O)c2cc(Cl)ccc2-c2ccccc2)CC1)(CC(=O)O)c1ccccc1
InChIInChI=1S/C31H35ClN2O3/c1-31(22-29(35)36,24-11-6-3-7-12-24)17-8-18-34-19-15-26(16-20-34)33-30(37)28-21-25(32)13-14-27(28)23-9-4-2-5-10-23/h2-7,9-14,21,26H,8,15-20,22H2,1H3,(H,33,37)(H,35,36)
InChIKeyYGOCNECMJBANHK-UHFFFAOYSA-N
MW519.09 g/mol
LogP6.41
Rot. Bonds10

About 6-[4-[(5-chloro-2-phenylbenzoyl)amino]piperidin-1-yl]-3-methyl-3-phenylhexanoic acid

6-[4-[(5-chloro-2-phenylbenzoyl)amino]piperidin-1-yl]-3-methyl-3-phenylhexanoic acid (PubChem CID 70132830) has the molecular formula C31H35ClN2O3 and a molecular weight of 519.09 g/mol. Its IUPAC name is 6-[4-[(5-chloro-2-phenylbenzoyl)amino]piperidin-1-yl]-3-methyl-3-phenylhexanoic acid.

Molecular Properties

Compound Name6-[4-[(5-chloro-2-phenylbenzoyl)amino]piperidin-1-yl]-3-methyl-3-phenylhexanoic acid
PubChem CID70132830
Molecular FormulaC31H35ClN2O3
Molecular Weight519.09 g/mol
Exact Mass518.23
IUPAC Name6-[4-[(5-chloro-2-phenylbenzoyl)amino]piperidin-1-yl]-3-methyl-3-phenylhexanoic acid
SMILESCC(CCCN1CCC(NC(=O)c2cc(Cl)ccc2-c2ccccc2)CC1)(CC(=O)O)c1ccccc1
InChIInChI=1S/C31H35ClN2O3/c1-31(22-29(35)36,24-11-6-3-7-12-24)17-8-18-34-19-15-26(16-20-34)33-30(37)28-21-25(32)13-14-27(28)23-9-4-2-5-10-23/h2-7,9-14,21,26H,8,15-20,22H2,1H3,(H,33,37)(H,35,36)
InChIKeyYGOCNECMJBANHK-UHFFFAOYSA-N
XLogP6.41
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.09
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(5-chloro-2-phenylbenzoyl)amino]piperidin-1-yl]-3-methyl-3-phenylhexanoic acid?
The IUPAC name of 6-[4-[(5-chloro-2-phenylbenzoyl)amino]piperidin-1-yl]-3-methyl-3-phenylhexanoic acid (CID 70132830) is 6-[4-[(5-chloro-2-phenylbenzoyl)amino]piperidin-1-yl]-3-methyl-3-phenylhexanoic acid.
What is the SMILES notation for 6-[4-[(5-chloro-2-phenylbenzoyl)amino]piperidin-1-yl]-3-methyl-3-phenylhexanoic acid?
The canonical SMILES for 6-[4-[(5-chloro-2-phenylbenzoyl)amino]piperidin-1-yl]-3-methyl-3-phenylhexanoic acid is CC(CCCN1CCC(NC(=O)c2cc(Cl)ccc2-c2ccccc2)CC1)(CC(=O)O)c1ccccc1.
What is the InChIKey of 6-[4-[(5-chloro-2-phenylbenzoyl)amino]piperidin-1-yl]-3-methyl-3-phenylhexanoic acid?
The InChIKey is YGOCNECMJBANHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN2O3/c1-31(22-29(35)36,24-11-6-3-7-12-24)17-8-18-34-19-15-26(16-20-34)33-30(37)28-21-25(32)13-14-27(28)23-9-4-2-5-10-23/h2-7,9-14,21,26H,8,15-20,22H2,1H3,(H,33,37)(H,35,36).
What are the key properties of 6-[4-[(5-chloro-2-phenylbenzoyl)amino]piperidin-1-yl]-3-methyl-3-phenylhexanoic acid?
6-[4-[(5-chloro-2-phenylbenzoyl)amino]piperidin-1-yl]-3-methyl-3-phenylhexanoic acid has a molecular weight of 519.09 g/mol, XLogP of 6.41, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(5-chloro-2-phenylbenzoyl)amino]piperidin-1-yl]-3-methyl-3-phenylhexanoic acid is sourced from PubChem (CID 70132830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).