2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-N-[(2R)-1-(4-fluorophenyl)propan-2-yl]pyridine-3-carboxamide

C29H23FN4O3 — CID 46216388

IUPAC2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-N-[(2R)-1-(4-fluorophenyl)propan-2-yl]pyridine-3-carboxamide
SMILESC[C@H](Cc1ccc(F)cc1)NC(=O)c1cccnc1Oc1ccc(C(=O)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C29H23FN4O3/c1-18(17-19-8-12-21(30)13-9-19)32-28(36)23-5-4-16-31-29(23)37-22-14-10-20(11-15-22)26(35)27-33-24-6-2-3-7-25(24)34-27/h2-16,18H,17H2,1H3,(H,32,36)(H,33,34)/t18-/m1/s1
InChIKeyFOSHITYJKMWOLO-GOSISDBHSA-N
MW494.53 g/mol
LogP5.48
Rot. Bonds8

About 2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-N-[(2R)-1-(4-fluorophenyl)propan-2-yl]pyridine-3-carboxamide

2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-N-[(2R)-1-(4-fluorophenyl)propan-2-yl]pyridine-3-carboxamide (PubChem CID 46216388) has the molecular formula C29H23FN4O3 and a molecular weight of 494.53 g/mol. Its IUPAC name is 2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-N-[(2R)-1-(4-fluorophenyl)propan-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-N-[(2R)-1-(4-fluorophenyl)propan-2-yl]pyridine-3-carboxamide
PubChem CID46216388
Molecular FormulaC29H23FN4O3
Molecular Weight494.53 g/mol
Exact Mass494.18
IUPAC Name2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-N-[(2R)-1-(4-fluorophenyl)propan-2-yl]pyridine-3-carboxamide
SMILESC[C@H](Cc1ccc(F)cc1)NC(=O)c1cccnc1Oc1ccc(C(=O)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C29H23FN4O3/c1-18(17-19-8-12-21(30)13-9-19)32-28(36)23-5-4-16-31-29(23)37-22-14-10-20(11-15-22)26(35)27-33-24-6-2-3-7-25(24)34-27/h2-16,18H,17H2,1H3,(H,32,36)(H,33,34)/t18-/m1/s1
InChIKeyFOSHITYJKMWOLO-GOSISDBHSA-N
XLogP5.48
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.53
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-N-[(2R)-1-(4-fluorophenyl)propan-2-yl]pyridine-3-carboxamide?
The IUPAC name of 2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-N-[(2R)-1-(4-fluorophenyl)propan-2-yl]pyridine-3-carboxamide (CID 46216388) is 2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-N-[(2R)-1-(4-fluorophenyl)propan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-N-[(2R)-1-(4-fluorophenyl)propan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-N-[(2R)-1-(4-fluorophenyl)propan-2-yl]pyridine-3-carboxamide is C[C@H](Cc1ccc(F)cc1)NC(=O)c1cccnc1Oc1ccc(C(=O)c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-N-[(2R)-1-(4-fluorophenyl)propan-2-yl]pyridine-3-carboxamide?
The InChIKey is FOSHITYJKMWOLO-GOSISDBHSA-N. The full InChI is InChI=1S/C29H23FN4O3/c1-18(17-19-8-12-21(30)13-9-19)32-28(36)23-5-4-16-31-29(23)37-22-14-10-20(11-15-22)26(35)27-33-24-6-2-3-7-25(24)34-27/h2-16,18H,17H2,1H3,(H,32,36)(H,33,34)/t18-/m1/s1.
What are the key properties of 2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-N-[(2R)-1-(4-fluorophenyl)propan-2-yl]pyridine-3-carboxamide?
2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-N-[(2R)-1-(4-fluorophenyl)propan-2-yl]pyridine-3-carboxamide has a molecular weight of 494.53 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-N-[(2R)-1-(4-fluorophenyl)propan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 46216388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).