N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]-8-methyl-2-(trifluoromethyl)quinoline-4-carboxamide

C26H28F3N3O — CID 11683926

IUPACN-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]-8-methyl-2-(trifluoromethyl)quinoline-4-carboxamide
SMILESCc1cccc2c(C(=O)NC(c3ccccc3)C3(N(C)C)CCCC3)cc(C(F)(F)F)nc12
InChIInChI=1S/C26H28F3N3O/c1-17-10-9-13-19-20(16-21(26(27,28)29)30-22(17)19)24(33)31-23(18-11-5-4-6-12-18)25(32(2)3)14-7-8-15-25/h4-6,9-13,16,23H,7-8,14-15H2,1-3H3,(H,31,33)
InChIKeyGCVJUGTVDVGMBV-UHFFFAOYSA-N
MW455.52 g/mol
LogP5.91
Rot. Bonds5

About N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]-8-methyl-2-(trifluoromethyl)quinoline-4-carboxamide

N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]-8-methyl-2-(trifluoromethyl)quinoline-4-carboxamide (PubChem CID 11683926) has the molecular formula C26H28F3N3O and a molecular weight of 455.52 g/mol. Its IUPAC name is N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]-8-methyl-2-(trifluoromethyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]-8-methyl-2-(trifluoromethyl)quinoline-4-carboxamide
PubChem CID11683926
Molecular FormulaC26H28F3N3O
Molecular Weight455.52 g/mol
Exact Mass455.22
IUPAC NameN-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]-8-methyl-2-(trifluoromethyl)quinoline-4-carboxamide
SMILESCc1cccc2c(C(=O)NC(c3ccccc3)C3(N(C)C)CCCC3)cc(C(F)(F)F)nc12
InChIInChI=1S/C26H28F3N3O/c1-17-10-9-13-19-20(16-21(26(27,28)29)30-22(17)19)24(33)31-23(18-11-5-4-6-12-18)25(32(2)3)14-7-8-15-25/h4-6,9-13,16,23H,7-8,14-15H2,1-3H3,(H,31,33)
InChIKeyGCVJUGTVDVGMBV-UHFFFAOYSA-N
XLogP5.91
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.52
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]-8-methyl-2-(trifluoromethyl)quinoline-4-carboxamide?
The IUPAC name of N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]-8-methyl-2-(trifluoromethyl)quinoline-4-carboxamide (CID 11683926) is N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]-8-methyl-2-(trifluoromethyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]-8-methyl-2-(trifluoromethyl)quinoline-4-carboxamide?
The canonical SMILES for N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]-8-methyl-2-(trifluoromethyl)quinoline-4-carboxamide is Cc1cccc2c(C(=O)NC(c3ccccc3)C3(N(C)C)CCCC3)cc(C(F)(F)F)nc12.
What is the InChIKey of N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]-8-methyl-2-(trifluoromethyl)quinoline-4-carboxamide?
The InChIKey is GCVJUGTVDVGMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O/c1-17-10-9-13-19-20(16-21(26(27,28)29)30-22(17)19)24(33)31-23(18-11-5-4-6-12-18)25(32(2)3)14-7-8-15-25/h4-6,9-13,16,23H,7-8,14-15H2,1-3H3,(H,31,33).
What are the key properties of N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]-8-methyl-2-(trifluoromethyl)quinoline-4-carboxamide?
N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]-8-methyl-2-(trifluoromethyl)quinoline-4-carboxamide has a molecular weight of 455.52 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]-8-methyl-2-(trifluoromethyl)quinoline-4-carboxamide is sourced from PubChem (CID 11683926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).