N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]propanamide

C33H33ClF3N3O — CID 20609028

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]propanamide
SMILESN#Cc1cccc(-c2ccc(C3(CCC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CCN(C4CCCC4)CC3)cc2)c1
InChIInChI=1S/C33H33ClF3N3O/c34-30-13-12-27(21-29(30)33(35,36)37)39-31(41)14-15-32(16-18-40(19-17-32)28-6-1-2-7-28)26-10-8-24(9-11-26)25-5-3-4-23(20-25)22-38/h3-5,8-13,20-21,28H,1-2,6-7,14-19H2,(H,39,41)
InChIKeyXBKLTZBZGSHVNH-UHFFFAOYSA-N
MW580.09 g/mol
LogP8.59
Rot. Bonds7

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

N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]propanamide (PubChem CID 20609028) has the molecular formula C33H33ClF3N3O and a molecular weight of 580.09 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]propanamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]propanamide
PubChem CID20609028
Molecular FormulaC33H33ClF3N3O
Molecular Weight580.09 g/mol
Exact Mass579.23
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]propanamide
SMILESN#Cc1cccc(-c2ccc(C3(CCC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CCN(C4CCCC4)CC3)cc2)c1
InChIInChI=1S/C33H33ClF3N3O/c34-30-13-12-27(21-29(30)33(35,36)37)39-31(41)14-15-32(16-18-40(19-17-32)28-6-1-2-7-28)26-10-8-24(9-11-26)25-5-3-4-23(20-25)22-38/h3-5,8-13,20-21,28H,1-2,6-7,14-19H2,(H,39,41)
InChIKeyXBKLTZBZGSHVNH-UHFFFAOYSA-N
XLogP8.59
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.09
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]urea
CID 10186594
N-(4-chloro-3-trifluoromethyl-phenyl)-2-[4-(3''-cyano-biphenyl-4-yl)-1-cyclopentyl-piperidin-4-ylamino]-acetamide
CID 10218604
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]-methylamino]acetamide
CID 10312244
3-[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]-N-(3,4-difluorophenyl)propanamide
CID 20608975
3-[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]-N-(3,5-dichlorophenyl)propanamide
CID 20608976
3-[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]-N-(3,5-difluorophenyl)propanamide
CID 20608977
N-(3-chloro-4-fluorophenyl)-3-[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]propanamide
CID 20609018
US10807952, Cmp No. 24
CID 135221681
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]urea
CID 10144501
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-2-pyrrolidin-1-ylacetamide
CID 10144566
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[[4-[4-(3-cyanophenyl)phenyl]-1-propylpiperidin-4-yl]methyl]urea
CID 10280986
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]-(cyclopropylmethyl)amino]acetamide
CID 10290146

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]propanamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]propanamide (CID 20609028) is N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]propanamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]propanamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]propanamide is N#Cc1cccc(-c2ccc(C3(CCC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CCN(C4CCCC4)CC3)cc2)c1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]propanamide?
The InChIKey is XBKLTZBZGSHVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClF3N3O/c34-30-13-12-27(21-29(30)33(35,36)37)39-31(41)14-15-32(16-18-40(19-17-32)28-6-1-2-7-28)26-10-8-24(9-11-26)25-5-3-4-23(20-25)22-38/h3-5,8-13,20-21,28H,1-2,6-7,14-19H2,(H,39,41).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]propanamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]propanamide has a molecular weight of 580.09 g/mol, XLogP of 8.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]propanamide is sourced from PubChem (CID 20609028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).