[4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C28H28F3N3O — CID 99953653

IUPAC[4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(CN2CCCc3ccccc32)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H28F3N3O/c29-28(30,31)24-7-3-8-25(19-24)32-15-17-33(18-16-32)27(35)23-12-10-21(11-13-23)20-34-14-4-6-22-5-1-2-9-26(22)34/h1-3,5,7-13,19H,4,6,14-18,20H2
InChIKeySABRLMNQYGQANI-UHFFFAOYSA-N
MW479.55 g/mol
LogP5.62
Rot. Bonds4

About [4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 99953653) has the molecular formula C28H28F3N3O and a molecular weight of 479.55 g/mol. Its IUPAC name is [4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID99953653
Molecular FormulaC28H28F3N3O
Molecular Weight479.55 g/mol
Exact Mass479.22
IUPAC Name[4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(CN2CCCc3ccccc32)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H28F3N3O/c29-28(30,31)24-7-3-8-25(19-24)32-15-17-33(18-16-32)27(35)23-12-10-21(11-13-23)20-34-14-4-6-22-5-1-2-9-26(22)34/h1-3,5,7-13,19H,4,6,14-18,20H2
InChIKeySABRLMNQYGQANI-UHFFFAOYSA-N
XLogP5.62
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.55
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

pyridin-4-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 2166152
[4-(2,3-dihydroindol-1-ylmethyl)phenyl]-piperidin-1-ylmethanone
CID 38000598
(4-benzylpiperazin-1-yl)-[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methanone
CID 99955888
[4-(2,3-dihydroindol-1-ylmethyl)phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 46762925
N,N-dimethyl-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzenesulfonamide
CID 2401851
ethyl 6-methyl-2-oxo-4-phenyl-1-[[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 4272843
[4-[(2-chloro-4-pyridinyl)methoxy]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 4120561
[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-phenylmethanone
CID 42705379
(2Z)-2-benzylidene-4-[(4-fluorophenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,4-benzothiazin-3-one
CID 46374116
[4-[dimethylsulfamoyl(methyl)amino]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 92664254
[4-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3694638
N-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]pentanamide
CID 2956194

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 99953653) is [4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is O=C(c1ccc(CN2CCCc3ccccc32)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is SABRLMNQYGQANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O/c29-28(30,31)24-7-3-8-25(19-24)32-15-17-33(18-16-32)27(35)23-12-10-21(11-13-23)20-34-14-4-6-22-5-1-2-9-26(22)34/h1-3,5,7-13,19H,4,6,14-18,20H2.
What are the key properties of [4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 479.55 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 99953653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).