6-chloro-N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]-2-(trifluoromethyl)quinoline-4-carboxamide

C25H25ClF3N3O — CID 11698585

IUPAC6-chloro-N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]-2-(trifluoromethyl)quinoline-4-carboxamide
SMILESCN(C)C1(C(NC(=O)c2cc(C(F)(F)F)nc3ccc(Cl)cc23)c2ccccc2)CCCC1
InChIInChI=1S/C25H25ClF3N3O/c1-32(2)24(12-6-7-13-24)22(16-8-4-3-5-9-16)31-23(33)19-15-21(25(27,28)29)30-20-11-10-17(26)14-18(19)20/h3-5,8-11,14-15,22H,6-7,12-13H2,1-2H3,(H,31,33)
InChIKeyXSZJVAFCCIQFHR-UHFFFAOYSA-N
MW475.94 g/mol
LogP6.25
Rot. Bonds5

About 6-chloro-N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]-2-(trifluoromethyl)quinoline-4-carboxamide

6-chloro-N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]-2-(trifluoromethyl)quinoline-4-carboxamide (PubChem CID 11698585) has the molecular formula C25H25ClF3N3O and a molecular weight of 475.94 g/mol. Its IUPAC name is 6-chloro-N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]-2-(trifluoromethyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]-2-(trifluoromethyl)quinoline-4-carboxamide
PubChem CID11698585
Molecular FormulaC25H25ClF3N3O
Molecular Weight475.94 g/mol
Exact Mass475.16
IUPAC Name6-chloro-N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]-2-(trifluoromethyl)quinoline-4-carboxamide
SMILESCN(C)C1(C(NC(=O)c2cc(C(F)(F)F)nc3ccc(Cl)cc23)c2ccccc2)CCCC1
InChIInChI=1S/C25H25ClF3N3O/c1-32(2)24(12-6-7-13-24)22(16-8-4-3-5-9-16)31-23(33)19-15-21(25(27,28)29)30-20-11-10-17(26)14-18(19)20/h3-5,8-11,14-15,22H,6-7,12-13H2,1-2H3,(H,31,33)
InChIKeyXSZJVAFCCIQFHR-UHFFFAOYSA-N
XLogP6.25
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.94
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The IUPAC name of 6-chloro-N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]-2-(trifluoromethyl)quinoline-4-carboxamide (CID 11698585) is 6-chloro-N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]-2-(trifluoromethyl)quinoline-4-carboxamide.
What is the SMILES notation for 6-chloro-N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The canonical SMILES for 6-chloro-N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]-2-(trifluoromethyl)quinoline-4-carboxamide is CN(C)C1(C(NC(=O)c2cc(C(F)(F)F)nc3ccc(Cl)cc23)c2ccccc2)CCCC1.
What is the InChIKey of 6-chloro-N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The InChIKey is XSZJVAFCCIQFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N3O/c1-32(2)24(12-6-7-13-24)22(16-8-4-3-5-9-16)31-23(33)19-15-21(25(27,28)29)30-20-11-10-17(26)14-18(19)20/h3-5,8-11,14-15,22H,6-7,12-13H2,1-2H3,(H,31,33).
What are the key properties of 6-chloro-N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]-2-(trifluoromethyl)quinoline-4-carboxamide?
6-chloro-N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]-2-(trifluoromethyl)quinoline-4-carboxamide has a molecular weight of 475.94 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]-2-(trifluoromethyl)quinoline-4-carboxamide is sourced from PubChem (CID 11698585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).