N-(4-methylpentan-2-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide

C27H31F3N4O — CID 46090822

IUPACN-(4-methylpentan-2-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide
SMILESCC(C)CC(C)NC(=O)c1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2ccccc12
InChIInChI=1S/C27H31F3N4O/c1-18(2)15-19(3)31-26(35)23-17-25(32-24-10-5-4-9-22(23)24)34-13-11-33(12-14-34)21-8-6-7-20(16-21)27(28,29)30/h4-10,16-19H,11-15H2,1-3H3,(H,31,35)
InChIKeyXYLOSPZCYDZLTM-UHFFFAOYSA-N
MW484.57 g/mol
LogP5.74
Rot. Bonds6

About N-(4-methylpentan-2-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide

N-(4-methylpentan-2-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide (PubChem CID 46090822) has the molecular formula C27H31F3N4O and a molecular weight of 484.57 g/mol. Its IUPAC name is N-(4-methylpentan-2-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(4-methylpentan-2-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide
PubChem CID46090822
Molecular FormulaC27H31F3N4O
Molecular Weight484.57 g/mol
Exact Mass484.24
IUPAC NameN-(4-methylpentan-2-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide
SMILESCC(C)CC(C)NC(=O)c1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2ccccc12
InChIInChI=1S/C27H31F3N4O/c1-18(2)15-19(3)31-26(35)23-17-25(32-24-10-5-4-9-22(23)24)34-13-11-33(12-14-34)21-8-6-7-20(16-21)27(28,29)30/h4-10,16-19H,11-15H2,1-3H3,(H,31,35)
InChIKeyXYLOSPZCYDZLTM-UHFFFAOYSA-N
XLogP5.74
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.57
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-N-(2-methylpropyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide
CID 46090914
N-(3-methylsulfanylpropyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide
CID 46090884
N-(pyridin-3-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide
CID 46090819
N-[(2R)-4-methylpentan-2-yl]-2-[(3S)-3-methylpiperidin-1-yl]quinoline-4-carboxamide
CID 98638684
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinolin-4-yl]methanone
CID 92772651
N-methyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]quinoline-4-carboxamide
CID 46090994
2-morpholin-4-yl-N-(1-morpholin-4-ylpropan-2-yl)quinoline-4-carboxamide
CID 46975816
N-[5-(diethylamino)pentan-2-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide
CID 46091077
(2S)-2-amino-4-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-1-one
CID 118427533
2-methyl-N-(5-methylhexan-2-yl)quinoline-4-carboxamide
CID 4877911
N-(1-phenylethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 22199208
N-(3,3-dimethylbutan-2-yl)-2-(3-methylpiperidin-1-yl)quinoline-4-carboxamide
CID 46090939

Frequently Asked Questions

What is the IUPAC name of N-(4-methylpentan-2-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide?
The IUPAC name of N-(4-methylpentan-2-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide (CID 46090822) is N-(4-methylpentan-2-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide.
What is the SMILES notation for N-(4-methylpentan-2-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide?
The canonical SMILES for N-(4-methylpentan-2-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide is CC(C)CC(C)NC(=O)c1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2ccccc12.
What is the InChIKey of N-(4-methylpentan-2-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide?
The InChIKey is XYLOSPZCYDZLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O/c1-18(2)15-19(3)31-26(35)23-17-25(32-24-10-5-4-9-22(23)24)34-13-11-33(12-14-34)21-8-6-7-20(16-21)27(28,29)30/h4-10,16-19H,11-15H2,1-3H3,(H,31,35).
What are the key properties of N-(4-methylpentan-2-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide?
N-(4-methylpentan-2-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide has a molecular weight of 484.57 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpentan-2-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide is sourced from PubChem (CID 46090822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).