N-(3-chloro-4-fluorophenyl)-2-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]-methylamino]acetamide

C32H34ClFN4O — CID 10152879

IUPACN-(3-chloro-4-fluorophenyl)-2-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]-methylamino]acetamide
SMILESCN(CC(=O)Nc1ccc(F)c(Cl)c1)C1(c2ccc(-c3cccc(C#N)c3)cc2)CCN(C2CCCC2)CC1
InChIInChI=1S/C32H34ClFN4O/c1-37(22-31(39)36-27-13-14-30(34)29(33)20-27)32(15-17-38(18-16-32)28-7-2-3-8-28)26-11-9-24(10-12-26)25-6-4-5-23(19-25)21-35/h4-6,9-14,19-20,28H,2-3,7-8,15-18,22H2,1H3,(H,36,39)
InChIKeyMGCFHSVBCSGRPN-UHFFFAOYSA-N
MW545.10 g/mol
LogP6.82
Rot. Bonds7

About N-(3-chloro-4-fluorophenyl)-2-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]-methylamino]acetamide

N-(3-chloro-4-fluorophenyl)-2-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]-methylamino]acetamide (PubChem CID 10152879) has the molecular formula C32H34ClFN4O and a molecular weight of 545.10 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]-methylamino]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]-methylamino]acetamide
PubChem CID10152879
Molecular FormulaC32H34ClFN4O
Molecular Weight545.10 g/mol
Exact Mass544.24
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]-methylamino]acetamide
SMILESCN(CC(=O)Nc1ccc(F)c(Cl)c1)C1(c2ccc(-c3cccc(C#N)c3)cc2)CCN(C2CCCC2)CC1
InChIInChI=1S/C32H34ClFN4O/c1-37(22-31(39)36-27-13-14-30(34)29(33)20-27)32(15-17-38(18-16-32)28-7-2-3-8-28)26-11-9-24(10-12-26)25-6-4-5-23(19-25)21-35/h4-6,9-14,19-20,28H,2-3,7-8,15-18,22H2,1H3,(H,36,39)
InChIKeyMGCFHSVBCSGRPN-UHFFFAOYSA-N
XLogP6.82
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.10
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]-methylamino]acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]-methylamino]acetamide (CID 10152879) is N-(3-chloro-4-fluorophenyl)-2-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]-methylamino]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]-methylamino]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]-methylamino]acetamide is CN(CC(=O)Nc1ccc(F)c(Cl)c1)C1(c2ccc(-c3cccc(C#N)c3)cc2)CCN(C2CCCC2)CC1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]-methylamino]acetamide?
The InChIKey is MGCFHSVBCSGRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClFN4O/c1-37(22-31(39)36-27-13-14-30(34)29(33)20-27)32(15-17-38(18-16-32)28-7-2-3-8-28)26-11-9-24(10-12-26)25-6-4-5-23(19-25)21-35/h4-6,9-14,19-20,28H,2-3,7-8,15-18,22H2,1H3,(H,36,39).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]-methylamino]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]-methylamino]acetamide has a molecular weight of 545.10 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]-methylamino]acetamide is sourced from PubChem (CID 10152879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).