4-(2-oxo-3H-benzimidazol-1-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboxamide

C23H21F3N4O2 — CID 112834980

IUPAC4-(2-oxo-3H-benzimidazol-1-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboxamide
SMILESO=C(NCC#Cc1cccc(C(F)(F)F)c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C23H21F3N4O2/c24-23(25,26)17-7-3-5-16(15-17)6-4-12-27-21(31)29-13-10-18(11-14-29)30-20-9-2-1-8-19(20)28-22(30)32/h1-3,5,7-9,15,18H,10-14H2,(H,27,31)(H,28,32)
InChIKeyOQAAQNPDAXIUDQ-UHFFFAOYSA-N
MW442.44 g/mol
LogP3.75
Rot. Bonds2

About 4-(2-oxo-3H-benzimidazol-1-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboxamide

4-(2-oxo-3H-benzimidazol-1-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboxamide (PubChem CID 112834980) has the molecular formula C23H21F3N4O2 and a molecular weight of 442.44 g/mol. Its IUPAC name is 4-(2-oxo-3H-benzimidazol-1-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(2-oxo-3H-benzimidazol-1-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboxamide
PubChem CID112834980
Molecular FormulaC23H21F3N4O2
Molecular Weight442.44 g/mol
Exact Mass442.16
IUPAC Name4-(2-oxo-3H-benzimidazol-1-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboxamide
SMILESO=C(NCC#Cc1cccc(C(F)(F)F)c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C23H21F3N4O2/c24-23(25,26)17-7-3-5-16(15-17)6-4-12-27-21(31)29-13-10-18(11-14-29)30-20-9-2-1-8-19(20)28-22(30)32/h1-3,5,7-9,15,18H,10-14H2,(H,27,31)(H,28,32)
InChIKeyOQAAQNPDAXIUDQ-UHFFFAOYSA-N
XLogP3.75
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(hydroxymethyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboxamide
CID 111443616
4-N-phenyl-1-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1,4-dicarboxamide
CID 112818112
N-[2-(dimethylamino)-2-oxoethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 136577151
N-(cyclopentylmethyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 172967857
3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 55462661
3-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 52553517
N-[(1-cyanocyclobutyl)methyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 128839293
3-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 58863178
3-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-one;hydrochloride
CID 70537515
N-(2-methylphenyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 20605984
4-(3-methylbenzoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide
CID 112818106
3-[1-[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 46546863

Frequently Asked Questions

What is the IUPAC name of 4-(2-oxo-3H-benzimidazol-1-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboxamide?
The IUPAC name of 4-(2-oxo-3H-benzimidazol-1-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboxamide (CID 112834980) is 4-(2-oxo-3H-benzimidazol-1-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(2-oxo-3H-benzimidazol-1-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboxamide?
The canonical SMILES for 4-(2-oxo-3H-benzimidazol-1-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboxamide is O=C(NCC#Cc1cccc(C(F)(F)F)c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of 4-(2-oxo-3H-benzimidazol-1-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboxamide?
The InChIKey is OQAAQNPDAXIUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O2/c24-23(25,26)17-7-3-5-16(15-17)6-4-12-27-21(31)29-13-10-18(11-14-29)30-20-9-2-1-8-19(20)28-22(30)32/h1-3,5,7-9,15,18H,10-14H2,(H,27,31)(H,28,32).
What are the key properties of 4-(2-oxo-3H-benzimidazol-1-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboxamide?
4-(2-oxo-3H-benzimidazol-1-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboxamide has a molecular weight of 442.44 g/mol, XLogP of 3.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxo-3H-benzimidazol-1-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboxamide is sourced from PubChem (CID 112834980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).