N-(3-chloro-4-fluorophenyl)-2-[[1-cyclopentyl-4-[4-(3,5-difluorophenyl)phenyl]piperidin-4-yl]amino]acetamide

C30H31ClF3N3O — CID 10311798

IUPACN-(3-chloro-4-fluorophenyl)-2-[[1-cyclopentyl-4-[4-(3,5-difluorophenyl)phenyl]piperidin-4-yl]amino]acetamide
SMILESO=C(CNC1(c2ccc(-c3cc(F)cc(F)c3)cc2)CCN(C2CCCC2)CC1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C30H31ClF3N3O/c31-27-18-25(9-10-28(27)34)36-29(38)19-35-30(11-13-37(14-12-30)26-3-1-2-4-26)22-7-5-20(6-8-22)21-15-23(32)17-24(33)16-21/h5-10,15-18,26,35H,1-4,11-14,19H2,(H,36,38)
InChIKeyNUSNPTQIBDKHCJ-UHFFFAOYSA-N
MW542.05 g/mol
LogP6.89
Rot. Bonds7

About N-(3-chloro-4-fluorophenyl)-2-[[1-cyclopentyl-4-[4-(3,5-difluorophenyl)phenyl]piperidin-4-yl]amino]acetamide

N-(3-chloro-4-fluorophenyl)-2-[[1-cyclopentyl-4-[4-(3,5-difluorophenyl)phenyl]piperidin-4-yl]amino]acetamide (PubChem CID 10311798) has the molecular formula C30H31ClF3N3O and a molecular weight of 542.05 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[[1-cyclopentyl-4-[4-(3,5-difluorophenyl)phenyl]piperidin-4-yl]amino]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[[1-cyclopentyl-4-[4-(3,5-difluorophenyl)phenyl]piperidin-4-yl]amino]acetamide
PubChem CID10311798
Molecular FormulaC30H31ClF3N3O
Molecular Weight542.05 g/mol
Exact Mass541.21
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[[1-cyclopentyl-4-[4-(3,5-difluorophenyl)phenyl]piperidin-4-yl]amino]acetamide
SMILESO=C(CNC1(c2ccc(-c3cc(F)cc(F)c3)cc2)CCN(C2CCCC2)CC1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C30H31ClF3N3O/c31-27-18-25(9-10-28(27)34)36-29(38)19-35-30(11-13-37(14-12-30)26-3-1-2-4-26)22-7-5-20(6-8-22)21-15-23(32)17-24(33)16-21/h5-10,15-18,26,35H,1-4,11-14,19H2,(H,36,38)
InChIKeyNUSNPTQIBDKHCJ-UHFFFAOYSA-N
XLogP6.89
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.05
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[1-cyclopentyl-4-[4-(3,5-difluorophenyl)phenyl]piperidin-4-yl]amino]acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[1-cyclopentyl-4-[4-(3,5-difluorophenyl)phenyl]piperidin-4-yl]amino]acetamide (CID 10311798) is N-(3-chloro-4-fluorophenyl)-2-[[1-cyclopentyl-4-[4-(3,5-difluorophenyl)phenyl]piperidin-4-yl]amino]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[[1-cyclopentyl-4-[4-(3,5-difluorophenyl)phenyl]piperidin-4-yl]amino]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[[1-cyclopentyl-4-[4-(3,5-difluorophenyl)phenyl]piperidin-4-yl]amino]acetamide is O=C(CNC1(c2ccc(-c3cc(F)cc(F)c3)cc2)CCN(C2CCCC2)CC1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[[1-cyclopentyl-4-[4-(3,5-difluorophenyl)phenyl]piperidin-4-yl]amino]acetamide?
The InChIKey is NUSNPTQIBDKHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF3N3O/c31-27-18-25(9-10-28(27)34)36-29(38)19-35-30(11-13-37(14-12-30)26-3-1-2-4-26)22-7-5-20(6-8-22)21-15-23(32)17-24(33)16-21/h5-10,15-18,26,35H,1-4,11-14,19H2,(H,36,38).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[[1-cyclopentyl-4-[4-(3,5-difluorophenyl)phenyl]piperidin-4-yl]amino]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[[1-cyclopentyl-4-[4-(3,5-difluorophenyl)phenyl]piperidin-4-yl]amino]acetamide has a molecular weight of 542.05 g/mol, XLogP of 6.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[[1-cyclopentyl-4-[4-(3,5-difluorophenyl)phenyl]piperidin-4-yl]amino]acetamide is sourced from PubChem (CID 10311798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).