N-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-3-pyridin-3-ylpropanamide

C27H21FN4O — CID 44523591

IUPACN-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-3-pyridin-3-ylpropanamide
SMILESO=C(CCc1cccnc1)Nc1ccc(-c2cccc(-c3nc4ccc(F)cc4[nH]3)c2)cc1
InChIInChI=1S/C27H21FN4O/c28-22-9-12-24-25(16-22)32-27(31-24)21-5-1-4-20(15-21)19-7-10-23(11-8-19)30-26(33)13-6-18-3-2-14-29-17-18/h1-5,7-12,14-17H,6,13H2,(H,30,33)(H,31,32)
InChIKeyPEVJZRFGLNDDBZ-UHFFFAOYSA-N
MW436.49 g/mol
LogP6.00
Rot. Bonds6

About N-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-3-pyridin-3-ylpropanamide

N-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-3-pyridin-3-ylpropanamide (PubChem CID 44523591) has the molecular formula C27H21FN4O and a molecular weight of 436.49 g/mol. Its IUPAC name is N-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-3-pyridin-3-ylpropanamide.

Molecular Properties

Compound NameN-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-3-pyridin-3-ylpropanamide
PubChem CID44523591
Molecular FormulaC27H21FN4O
Molecular Weight436.49 g/mol
Exact Mass436.17
IUPAC NameN-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-3-pyridin-3-ylpropanamide
SMILESO=C(CCc1cccnc1)Nc1ccc(-c2cccc(-c3nc4ccc(F)cc4[nH]3)c2)cc1
InChIInChI=1S/C27H21FN4O/c28-22-9-12-24-25(16-22)32-27(31-24)21-5-1-4-20(15-21)19-7-10-23(11-8-19)30-26(33)13-6-18-3-2-14-29-17-18/h1-5,7-12,14-17H,6,13H2,(H,30,33)(H,31,32)
InChIKeyPEVJZRFGLNDDBZ-UHFFFAOYSA-N
XLogP6.00
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.49
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-3-pyridin-3-ylpropanamide?
The IUPAC name of N-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-3-pyridin-3-ylpropanamide (CID 44523591) is N-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-3-pyridin-3-ylpropanamide.
What is the SMILES notation for N-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-3-pyridin-3-ylpropanamide?
The canonical SMILES for N-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-3-pyridin-3-ylpropanamide is O=C(CCc1cccnc1)Nc1ccc(-c2cccc(-c3nc4ccc(F)cc4[nH]3)c2)cc1.
What is the InChIKey of N-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-3-pyridin-3-ylpropanamide?
The InChIKey is PEVJZRFGLNDDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O/c28-22-9-12-24-25(16-22)32-27(31-24)21-5-1-4-20(15-21)19-7-10-23(11-8-19)30-26(33)13-6-18-3-2-14-29-17-18/h1-5,7-12,14-17H,6,13H2,(H,30,33)(H,31,32).
What are the key properties of N-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-3-pyridin-3-ylpropanamide?
N-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-3-pyridin-3-ylpropanamide has a molecular weight of 436.49 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-3-pyridin-3-ylpropanamide is sourced from PubChem (CID 44523591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).