[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinolin-4-yl]methanone

C28H31F3N4O — CID 92772651

IUPAC[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinolin-4-yl]methanone
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)c2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)nc3ccccc23)C1
InChIInChI=1S/C28H31F3N4O/c1-19-14-20(2)18-35(17-19)27(36)24-16-26(32-25-9-4-3-8-23(24)25)34-12-10-33(11-13-34)22-7-5-6-21(15-22)28(29,30)31/h3-9,15-16,19-20H,10-14,17-18H2,1-2H3/t19-,20-/m1/s1
InChIKeyQYETZZKCFAYPJL-WOJBJXKFSA-N
MW496.58 g/mol
LogP5.70
Rot. Bonds3

About [(3R,5R)-3,5-dimethylpiperidin-1-yl]-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinolin-4-yl]methanone

[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinolin-4-yl]methanone (PubChem CID 92772651) has the molecular formula C28H31F3N4O and a molecular weight of 496.58 g/mol. Its IUPAC name is [(3R,5R)-3,5-dimethylpiperidin-1-yl]-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinolin-4-yl]methanone.

Molecular Properties

Compound Name[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinolin-4-yl]methanone
PubChem CID92772651
Molecular FormulaC28H31F3N4O
Molecular Weight496.58 g/mol
Exact Mass496.24
IUPAC Name[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinolin-4-yl]methanone
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)c2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)nc3ccccc23)C1
InChIInChI=1S/C28H31F3N4O/c1-19-14-20(2)18-35(17-19)27(36)24-16-26(32-25-9-4-3-8-23(24)25)34-12-10-33(11-13-34)22-7-5-6-21(15-22)28(29,30)31/h3-9,15-16,19-20H,10-14,17-18H2,1-2H3/t19-,20-/m1/s1
InChIKeyQYETZZKCFAYPJL-WOJBJXKFSA-N
XLogP5.70
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.58
LogP ≤ 55.70
H-Bond Donors ≤ 50
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-(4-methylpentan-2-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide
CID 46090822
(3,5-dimethylpiperidin-1-yl)-(2-methylquinolin-4-yl)methanone
CID 51161951
N-(3-methylsulfanylpropyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide
CID 46090884
[2-(2-fluorophenyl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 4557350
[2-(4-methoxyphenyl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 1011234
[2-(5-methylfuran-2-yl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 1222852
N-(pyridin-3-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide
CID 46090819
N-methyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]quinoline-4-carboxamide
CID 46090994
[2-(3-ethoxyphenyl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 4141764
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 17372471
6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrido[2,1-b]quinazolin-11-one
CID 5083148

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-3,5-dimethylpiperidin-1-yl]-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinolin-4-yl]methanone?
The IUPAC name of [(3R,5R)-3,5-dimethylpiperidin-1-yl]-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinolin-4-yl]methanone (CID 92772651) is [(3R,5R)-3,5-dimethylpiperidin-1-yl]-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinolin-4-yl]methanone.
What is the SMILES notation for [(3R,5R)-3,5-dimethylpiperidin-1-yl]-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinolin-4-yl]methanone?
The canonical SMILES for [(3R,5R)-3,5-dimethylpiperidin-1-yl]-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinolin-4-yl]methanone is C[C@@H]1C[C@@H](C)CN(C(=O)c2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)nc3ccccc23)C1.
What is the InChIKey of [(3R,5R)-3,5-dimethylpiperidin-1-yl]-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinolin-4-yl]methanone?
The InChIKey is QYETZZKCFAYPJL-WOJBJXKFSA-N. The full InChI is InChI=1S/C28H31F3N4O/c1-19-14-20(2)18-35(17-19)27(36)24-16-26(32-25-9-4-3-8-23(24)25)34-12-10-33(11-13-34)22-7-5-6-21(15-22)28(29,30)31/h3-9,15-16,19-20H,10-14,17-18H2,1-2H3/t19-,20-/m1/s1.
What are the key properties of [(3R,5R)-3,5-dimethylpiperidin-1-yl]-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinolin-4-yl]methanone?
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinolin-4-yl]methanone has a molecular weight of 496.58 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-3,5-dimethylpiperidin-1-yl]-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinolin-4-yl]methanone is sourced from PubChem (CID 92772651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).