[1-cyclopropyl-2-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone

C27H23F3N4O2 — CID 46190582

IUPAC[1-cyclopropyl-2-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
SMILESO=C(c1ccc2c(c1)nc(-c1cccc(OC(F)(F)F)c1)n2C1CC1)N1CCC(c2cccnc2)C1
InChIInChI=1S/C27H23F3N4O2/c28-27(29,30)36-22-5-1-3-17(13-22)25-32-23-14-18(6-9-24(23)34(25)21-7-8-21)26(35)33-12-10-20(16-33)19-4-2-11-31-15-19/h1-6,9,11,13-15,20-21H,7-8,10,12,16H2
InChIKeyPZEQERBFRJPDFE-UHFFFAOYSA-N
MW492.50 g/mol
LogP5.96
Rot. Bonds5

About [1-cyclopropyl-2-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone

[1-cyclopropyl-2-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone (PubChem CID 46190582) has the molecular formula C27H23F3N4O2 and a molecular weight of 492.50 g/mol. Its IUPAC name is [1-cyclopropyl-2-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[1-cyclopropyl-2-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
PubChem CID46190582
Molecular FormulaC27H23F3N4O2
Molecular Weight492.50 g/mol
Exact Mass492.18
IUPAC Name[1-cyclopropyl-2-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
SMILESO=C(c1ccc2c(c1)nc(-c1cccc(OC(F)(F)F)c1)n2C1CC1)N1CCC(c2cccnc2)C1
InChIInChI=1S/C27H23F3N4O2/c28-27(29,30)36-22-5-1-3-17(13-22)25-32-23-14-18(6-9-24(23)34(25)21-7-8-21)26(35)33-12-10-20(16-33)19-4-2-11-31-15-19/h1-6,9,11,13-15,20-21H,7-8,10,12,16H2
InChIKeyPZEQERBFRJPDFE-UHFFFAOYSA-N
XLogP5.96
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-cyclopropyl-2-phenylbenzimidazol-5-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 46190523
[4-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethoxy)phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 87382116
[4-[3,5-bis(trifluoromethyl)phenyl]-3-pyridin-3-ylphenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 46846683
(3-pyridin-3-ylpyrrolidin-1-yl)-[4-[4-(trifluoromethoxymethyl)phenyl]phenyl]methanone
CID 46846478
1-cyclopentyl-2-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carboxamide
CID 23515827
2-[3-(4-benzylpiperidine-1-carbonyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid
CID 23515885
(4-iodophenyl)-[(3R)-3-pyridin-3-ylpyrrolidin-1-yl]methanone
CID 96537371
1-cyclopentyl-2-(3-fluorophenyl)benzimidazole-5-carboxylic acid
CID 23515701
1-cyclopentyl-2-(3-phenylmethoxyphenyl)benzimidazole-5-carboxylic acid
CID 23515913
[1-(3,5-dichlorophenyl)-2-propan-2-ylbenzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 46190162
(3-pyridin-3-ylpyrrolidin-1-yl)-(4-quinolin-3-ylphenyl)methanone
CID 46846484
(3-pyridin-3-ylpyrrolidin-1-yl)-[3-pyrimidin-5-yl-4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]methanone
CID 46847226

Frequently Asked Questions

What is the IUPAC name of [1-cyclopropyl-2-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone?
The IUPAC name of [1-cyclopropyl-2-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone (CID 46190582) is [1-cyclopropyl-2-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [1-cyclopropyl-2-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for [1-cyclopropyl-2-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone is O=C(c1ccc2c(c1)nc(-c1cccc(OC(F)(F)F)c1)n2C1CC1)N1CCC(c2cccnc2)C1.
What is the InChIKey of [1-cyclopropyl-2-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone?
The InChIKey is PZEQERBFRJPDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O2/c28-27(29,30)36-22-5-1-3-17(13-22)25-32-23-14-18(6-9-24(23)34(25)21-7-8-21)26(35)33-12-10-20(16-33)19-4-2-11-31-15-19/h1-6,9,11,13-15,20-21H,7-8,10,12,16H2.
What are the key properties of [1-cyclopropyl-2-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone?
[1-cyclopropyl-2-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone has a molecular weight of 492.50 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclopropyl-2-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 46190582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).