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

C36H38ClF3N4O — CID 10290146

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]-(cyclopropylmethyl)amino]acetamide
SMILESN#Cc1cccc(-c2ccc(C3(N(CC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC4CC4)CCN(C4CCCC4)CC3)cc2)c1
InChIInChI=1S/C36H38ClF3N4O/c37-33-15-14-30(21-32(33)36(38,39)40)42-34(45)24-44(23-25-8-9-25)35(16-18-43(19-17-35)31-6-1-2-7-31)29-12-10-27(11-13-29)28-5-3-4-26(20-28)22-41/h3-5,10-15,20-21,25,31H,1-2,6-9,16-19,23-24H2,(H,42,45)
InChIKeyGHZIOVUPCYHGQH-UHFFFAOYSA-N
MW635.17 g/mol
LogP8.48
Rot. Bonds9

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

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]-(cyclopropylmethyl)amino]acetamide (PubChem CID 10290146) has the molecular formula C36H38ClF3N4O and a molecular weight of 635.17 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]-(cyclopropylmethyl)amino]acetamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]-(cyclopropylmethyl)amino]acetamide
PubChem CID10290146
Molecular FormulaC36H38ClF3N4O
Molecular Weight635.17 g/mol
Exact Mass634.27
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]-(cyclopropylmethyl)amino]acetamide
SMILESN#Cc1cccc(-c2ccc(C3(N(CC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC4CC4)CCN(C4CCCC4)CC3)cc2)c1
InChIInChI=1S/C36H38ClF3N4O/c37-33-15-14-30(21-32(33)36(38,39)40)42-34(45)24-44(23-25-8-9-25)35(16-18-43(19-17-35)31-6-1-2-7-31)29-12-10-27(11-13-29)28-5-3-4-26(20-28)22-41/h3-5,10-15,20-21,25,31H,1-2,6-9,16-19,23-24H2,(H,42,45)
InChIKeyGHZIOVUPCYHGQH-UHFFFAOYSA-N
XLogP8.48
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.17
LogP ≤ 58.48
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]-(cyclopropylmethyl)amino]acetamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]-(cyclopropylmethyl)amino]acetamide (CID 10290146) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]-(cyclopropylmethyl)amino]acetamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]-(cyclopropylmethyl)amino]acetamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]-(cyclopropylmethyl)amino]acetamide is N#Cc1cccc(-c2ccc(C3(N(CC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC4CC4)CCN(C4CCCC4)CC3)cc2)c1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]-(cyclopropylmethyl)amino]acetamide?
The InChIKey is GHZIOVUPCYHGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClF3N4O/c37-33-15-14-30(21-32(33)36(38,39)40)42-34(45)24-44(23-25-8-9-25)35(16-18-43(19-17-35)31-6-1-2-7-31)29-12-10-27(11-13-29)28-5-3-4-26(20-28)22-41/h3-5,10-15,20-21,25,31H,1-2,6-9,16-19,23-24H2,(H,42,45).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]-(cyclopropylmethyl)amino]acetamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[4-[4-(3-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]-(cyclopropylmethyl)amino]acetamide has a molecular weight of 635.17 g/mol, XLogP of 8.48, 9 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]-(cyclopropylmethyl)amino]acetamide is sourced from PubChem (CID 10290146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).