(3-pyridin-3-ylpyrrolidin-1-yl)-[1-pyridin-3-yl-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanone

C29H22F3N5O2 — CID 46189978

IUPAC(3-pyridin-3-ylpyrrolidin-1-yl)-[1-pyridin-3-yl-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanone
SMILESO=C(c1ccc2c(c1)nc(-c1ccc(OC(F)(F)F)cc1)n2-c1cccnc1)N1CCC(c2cccnc2)C1
InChIInChI=1S/C29H22F3N5O2/c30-29(31,32)39-24-8-5-19(6-9-24)27-35-25-15-20(7-10-26(25)37(27)23-4-2-13-34-17-23)28(38)36-14-11-22(18-36)21-3-1-12-33-16-21/h1-10,12-13,15-17,22H,11,14,18H2
InChIKeyNOGZSDWPZIUBAM-UHFFFAOYSA-N
MW529.52 g/mol
LogP6.01
Rot. Bonds5

About (3-pyridin-3-ylpyrrolidin-1-yl)-[1-pyridin-3-yl-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanone

(3-pyridin-3-ylpyrrolidin-1-yl)-[1-pyridin-3-yl-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanone (PubChem CID 46189978) has the molecular formula C29H22F3N5O2 and a molecular weight of 529.52 g/mol. Its IUPAC name is (3-pyridin-3-ylpyrrolidin-1-yl)-[1-pyridin-3-yl-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanone.

Molecular Properties

Compound Name(3-pyridin-3-ylpyrrolidin-1-yl)-[1-pyridin-3-yl-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanone
PubChem CID46189978
Molecular FormulaC29H22F3N5O2
Molecular Weight529.52 g/mol
Exact Mass529.17
IUPAC Name(3-pyridin-3-ylpyrrolidin-1-yl)-[1-pyridin-3-yl-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanone
SMILESO=C(c1ccc2c(c1)nc(-c1ccc(OC(F)(F)F)cc1)n2-c1cccnc1)N1CCC(c2cccnc2)C1
InChIInChI=1S/C29H22F3N5O2/c30-29(31,32)39-24-8-5-19(6-9-24)27-35-25-15-20(7-10-26(25)37(27)23-4-2-13-34-17-23)28(38)36-14-11-22(18-36)21-3-1-12-33-16-21/h1-10,12-13,15-17,22H,11,14,18H2
InChIKeyNOGZSDWPZIUBAM-UHFFFAOYSA-N
XLogP6.01
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.52
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-pyridin-3-ylpyrrolidin-1-yl)-[1-pyridin-3-yl-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanone?
The IUPAC name of (3-pyridin-3-ylpyrrolidin-1-yl)-[1-pyridin-3-yl-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanone (CID 46189978) is (3-pyridin-3-ylpyrrolidin-1-yl)-[1-pyridin-3-yl-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanone.
What is the SMILES notation for (3-pyridin-3-ylpyrrolidin-1-yl)-[1-pyridin-3-yl-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanone?
The canonical SMILES for (3-pyridin-3-ylpyrrolidin-1-yl)-[1-pyridin-3-yl-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanone is O=C(c1ccc2c(c1)nc(-c1ccc(OC(F)(F)F)cc1)n2-c1cccnc1)N1CCC(c2cccnc2)C1.
What is the InChIKey of (3-pyridin-3-ylpyrrolidin-1-yl)-[1-pyridin-3-yl-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanone?
The InChIKey is NOGZSDWPZIUBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N5O2/c30-29(31,32)39-24-8-5-19(6-9-24)27-35-25-15-20(7-10-26(25)37(27)23-4-2-13-34-17-23)28(38)36-14-11-22(18-36)21-3-1-12-33-16-21/h1-10,12-13,15-17,22H,11,14,18H2.
What are the key properties of (3-pyridin-3-ylpyrrolidin-1-yl)-[1-pyridin-3-yl-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanone?
(3-pyridin-3-ylpyrrolidin-1-yl)-[1-pyridin-3-yl-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanone has a molecular weight of 529.52 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pyridin-3-ylpyrrolidin-1-yl)-[1-pyridin-3-yl-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanone is sourced from PubChem (CID 46189978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).