[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

C24H28F3N3O — CID 42291710

IUPAC[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESCc1ccccc1N1CCN([C@H]2CCCN(C(=O)c3ccccc3C(F)(F)F)C2)CC1
InChIInChI=1S/C24H28F3N3O/c1-18-7-2-5-11-22(18)29-15-13-28(14-16-29)19-8-6-12-30(17-19)23(31)20-9-3-4-10-21(20)24(25,26)27/h2-5,7,9-11,19H,6,8,12-17H2,1H3/t19-/m0/s1
InChIKeyNUSWLZOUMCSICI-IBGZPJMESA-N
MW431.50 g/mol
LogP4.44
Rot. Bonds3

About [(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 42291710) has the molecular formula C24H28F3N3O and a molecular weight of 431.50 g/mol. Its IUPAC name is [(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
PubChem CID42291710
Molecular FormulaC24H28F3N3O
Molecular Weight431.50 g/mol
Exact Mass431.22
IUPAC Name[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESCc1ccccc1N1CCN([C@H]2CCCN(C(=O)c3ccccc3C(F)(F)F)C2)CC1
InChIInChI=1S/C24H28F3N3O/c1-18-7-2-5-11-22(18)29-15-13-28(14-16-29)19-8-6-12-30(17-19)23(31)20-9-3-4-10-21(20)24(25,26)27/h2-5,7,9-11,19H,6,8,12-17H2,1H3/t19-/m0/s1
InChIKeyNUSWLZOUMCSICI-IBGZPJMESA-N
XLogP4.44
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 42532010
1-[4-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl]phenyl]ethanone
CID 45208229
cyclopenten-1-yl-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 26394595
[(3R)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methylquinolin-4-yl)methanone
CID 42522862
[(3R)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 42532864
(4-methoxyphenyl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 42855201
(4-cyclobutyl-1,4-diazepan-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 131702225
(3-bromophenyl)-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 92986000
(5-methyl-1,2-oxazol-3-yl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 45221624
4-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl]-1,3-dihydroimidazol-2-one
CID 95717493
3-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 56702441
(2-chlorophenyl)-[(3S)-3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 25288079

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 42291710) is [(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is Cc1ccccc1N1CCN([C@H]2CCCN(C(=O)c3ccccc3C(F)(F)F)C2)CC1.
What is the InChIKey of [(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is NUSWLZOUMCSICI-IBGZPJMESA-N. The full InChI is InChI=1S/C24H28F3N3O/c1-18-7-2-5-11-22(18)29-15-13-28(14-16-29)19-8-6-12-30(17-19)23(31)20-9-3-4-10-21(20)24(25,26)27/h2-5,7,9-11,19H,6,8,12-17H2,1H3/t19-/m0/s1.
What are the key properties of [(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 431.50 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 42291710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).