N-[[1-(dimethylamino)cyclohexyl]-phenylmethyl]-2-(trifluoromethyl)quinoline-4-carboxamide

C26H28F3N3O — CID 11576123

IUPACN-[[1-(dimethylamino)cyclohexyl]-phenylmethyl]-2-(trifluoromethyl)quinoline-4-carboxamide
SMILESCN(C)C1(C(NC(=O)c2cc(C(F)(F)F)nc3ccccc23)c2ccccc2)CCCCC1
InChIInChI=1S/C26H28F3N3O/c1-32(2)25(15-9-4-10-16-25)23(18-11-5-3-6-12-18)31-24(33)20-17-22(26(27,28)29)30-21-14-8-7-13-19(20)21/h3,5-8,11-14,17,23H,4,9-10,15-16H2,1-2H3,(H,31,33)
InChIKeyWNXWOGIQPXOVTI-UHFFFAOYSA-N
MW455.52 g/mol
LogP5.99
Rot. Bonds5

About N-[[1-(dimethylamino)cyclohexyl]-phenylmethyl]-2-(trifluoromethyl)quinoline-4-carboxamide

N-[[1-(dimethylamino)cyclohexyl]-phenylmethyl]-2-(trifluoromethyl)quinoline-4-carboxamide (PubChem CID 11576123) has the molecular formula C26H28F3N3O and a molecular weight of 455.52 g/mol. Its IUPAC name is N-[[1-(dimethylamino)cyclohexyl]-phenylmethyl]-2-(trifluoromethyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[[1-(dimethylamino)cyclohexyl]-phenylmethyl]-2-(trifluoromethyl)quinoline-4-carboxamide
PubChem CID11576123
Molecular FormulaC26H28F3N3O
Molecular Weight455.52 g/mol
Exact Mass455.22
IUPAC NameN-[[1-(dimethylamino)cyclohexyl]-phenylmethyl]-2-(trifluoromethyl)quinoline-4-carboxamide
SMILESCN(C)C1(C(NC(=O)c2cc(C(F)(F)F)nc3ccccc23)c2ccccc2)CCCCC1
InChIInChI=1S/C26H28F3N3O/c1-32(2)25(15-9-4-10-16-25)23(18-11-5-3-6-12-18)31-24(33)20-17-22(26(27,28)29)30-21-14-8-7-13-19(20)21/h3,5-8,11-14,17,23H,4,9-10,15-16H2,1-2H3,(H,31,33)
InChIKeyWNXWOGIQPXOVTI-UHFFFAOYSA-N
XLogP5.99
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 ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-(diethylamino)cyclopentyl]-phenylmethyl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 11669990
N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]-8-methyl-2-(trifluoromethyl)quinoline-4-carboxamide
CID 11683926
N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]quinoline-4-carboxamide
CID 11516293
N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]-2-methylsulfanylbenzamide
CID 11537937
6-chloro-N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]naphthalene-1-carboxamide
CID 11711197
3,5-dichloro-N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]-2-methoxybenzamide
CID 11539036
2,3,6-trichloro-N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]benzamide
CID 59347870
N-[[1-(dimethylamino)cyclobutyl]-phenylmethyl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide
CID 46179331
N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]-2,2-dimethyl-1,3-benzodioxole-5-carboxamide
CID 11654079
N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 23728869
2,4-dichloro-N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]-6-methoxybenzamide
CID 59347931
N-[4-[methyl-[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]quinoline-4-carboxamide
CID 167099267

Frequently Asked Questions

What is the IUPAC name of N-[[1-(dimethylamino)cyclohexyl]-phenylmethyl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The IUPAC name of N-[[1-(dimethylamino)cyclohexyl]-phenylmethyl]-2-(trifluoromethyl)quinoline-4-carboxamide (CID 11576123) is N-[[1-(dimethylamino)cyclohexyl]-phenylmethyl]-2-(trifluoromethyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[[1-(dimethylamino)cyclohexyl]-phenylmethyl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The canonical SMILES for N-[[1-(dimethylamino)cyclohexyl]-phenylmethyl]-2-(trifluoromethyl)quinoline-4-carboxamide is CN(C)C1(C(NC(=O)c2cc(C(F)(F)F)nc3ccccc23)c2ccccc2)CCCCC1.
What is the InChIKey of N-[[1-(dimethylamino)cyclohexyl]-phenylmethyl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The InChIKey is WNXWOGIQPXOVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O/c1-32(2)25(15-9-4-10-16-25)23(18-11-5-3-6-12-18)31-24(33)20-17-22(26(27,28)29)30-21-14-8-7-13-19(20)21/h3,5-8,11-14,17,23H,4,9-10,15-16H2,1-2H3,(H,31,33).
What are the key properties of N-[[1-(dimethylamino)cyclohexyl]-phenylmethyl]-2-(trifluoromethyl)quinoline-4-carboxamide?
N-[[1-(dimethylamino)cyclohexyl]-phenylmethyl]-2-(trifluoromethyl)quinoline-4-carboxamide has a molecular weight of 455.52 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(dimethylamino)cyclohexyl]-phenylmethyl]-2-(trifluoromethyl)quinoline-4-carboxamide is sourced from PubChem (CID 11576123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).