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

C33H34ClF3N4O — CID 10312244

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]-methylamino]acetamide
SMILESCN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C1(c2ccc(-c3cccc(C#N)c3)cc2)CCN(C2CCCC2)CC1
InChIInChI=1S/C33H34ClF3N4O/c1-40(22-31(42)39-27-13-14-30(34)29(20-27)33(35,36)37)32(15-17-41(18-16-32)28-7-2-3-8-28)26-11-9-24(10-12-26)25-6-4-5-23(19-25)21-38/h4-6,9-14,19-20,28H,2-3,7-8,15-18,22H2,1H3,(H,39,42)
InChIKeyGEIBEOSSYAMBAM-UHFFFAOYSA-N
MW595.11 g/mol
LogP7.70
Rot. Bonds7

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

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]-methylamino]acetamide (PubChem CID 10312244) has the molecular formula C33H34ClF3N4O and a molecular weight of 595.11 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]-methylamino]acetamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]-methylamino]acetamide
PubChem CID10312244
Molecular FormulaC33H34ClF3N4O
Molecular Weight595.11 g/mol
Exact Mass594.24
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]-methylamino]acetamide
SMILESCN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C1(c2ccc(-c3cccc(C#N)c3)cc2)CCN(C2CCCC2)CC1
InChIInChI=1S/C33H34ClF3N4O/c1-40(22-31(42)39-27-13-14-30(34)29(20-27)33(35,36)37)32(15-17-41(18-16-32)28-7-2-3-8-28)26-11-9-24(10-12-26)25-6-4-5-23(19-25)21-38/h4-6,9-14,19-20,28H,2-3,7-8,15-18,22H2,1H3,(H,39,42)
InChIKeyGEIBEOSSYAMBAM-UHFFFAOYSA-N
XLogP7.70
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.11
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]-methylamino]acetamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]-methylamino]acetamide (CID 10312244) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]-methylamino]acetamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]-methylamino]acetamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]-methylamino]acetamide is CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C1(c2ccc(-c3cccc(C#N)c3)cc2)CCN(C2CCCC2)CC1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]-methylamino]acetamide?
The InChIKey is GEIBEOSSYAMBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClF3N4O/c1-40(22-31(42)39-27-13-14-30(34)29(20-27)33(35,36)37)32(15-17-41(18-16-32)28-7-2-3-8-28)26-11-9-24(10-12-26)25-6-4-5-23(19-25)21-38/h4-6,9-14,19-20,28H,2-3,7-8,15-18,22H2,1H3,(H,39,42).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]-methylamino]acetamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]-methylamino]acetamide has a molecular weight of 595.11 g/mol, XLogP of 7.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]-methylamino]acetamide is sourced from PubChem (CID 10312244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).