4-[(3S)-3-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile

C18H16F3N3O — CID 125142966

IUPAC4-[(3S)-3-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile
SMILESN#Cc1cc(C(=O)N2CCC[C@@H](c3cccc(C(F)(F)F)c3)C2)c[nH]1
InChIInChI=1S/C18H16F3N3O/c19-18(20,21)15-5-1-3-12(7-15)13-4-2-6-24(11-13)17(25)14-8-16(9-22)23-10-14/h1,3,5,7-8,10,13,23H,2,4,6,11H2/t13-/m1/s1
InChIKeyZDMOWWALTCZMCZ-CYBMUJFWSA-N
MW347.34 g/mol
LogP3.92
Rot. Bonds2

About 4-[(3S)-3-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile

4-[(3S)-3-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile (PubChem CID 125142966) has the molecular formula C18H16F3N3O and a molecular weight of 347.34 g/mol. Its IUPAC name is 4-[(3S)-3-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[(3S)-3-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile
PubChem CID125142966
Molecular FormulaC18H16F3N3O
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Name4-[(3S)-3-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile
SMILESN#Cc1cc(C(=O)N2CCC[C@@H](c3cccc(C(F)(F)F)c3)C2)c[nH]1
InChIInChI=1S/C18H16F3N3O/c19-18(20,21)15-5-1-3-12(7-15)13-4-2-6-24(11-13)17(25)14-8-16(9-22)23-10-14/h1,3,5,7-8,10,13,23H,2,4,6,11H2/t13-/m1/s1
InChIKeyZDMOWWALTCZMCZ-CYBMUJFWSA-N
XLogP3.92
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-(2,5-difluorophenyl)piperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile
CID 126811571
4-[3-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 136553556
[3-(4-fluorophenyl)azepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 121130934
(3-methylpiperidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 78783825
[3,5-bis(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 121130936
1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
CID 43080840
[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 123600972
5-[(3R)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carbonyl]-1H-pyridin-2-one
CID 95550119
1-cyclobutyl-3-(trifluoromethyl)benzene
CID 67441515
[(3S)-3-methoxypiperidin-1-yl]-[3-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 125165088
1-propyl-3-[3-(trifluoromethyl)phenyl]piperidine
CID 3053803
[(3S)-3-hydroxypiperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 93032469

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile?
The IUPAC name of 4-[(3S)-3-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile (CID 125142966) is 4-[(3S)-3-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 4-[(3S)-3-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 4-[(3S)-3-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile is N#Cc1cc(C(=O)N2CCC[C@@H](c3cccc(C(F)(F)F)c3)C2)c[nH]1.
What is the InChIKey of 4-[(3S)-3-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile?
The InChIKey is ZDMOWWALTCZMCZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H16F3N3O/c19-18(20,21)15-5-1-3-12(7-15)13-4-2-6-24(11-13)17(25)14-8-16(9-22)23-10-14/h1,3,5,7-8,10,13,23H,2,4,6,11H2/t13-/m1/s1.
What are the key properties of 4-[(3S)-3-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile?
4-[(3S)-3-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile has a molecular weight of 347.34 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 125142966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).