3-[1-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one

C27H26F2N4O — CID 12763888

IUPAC3-[1-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1=CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H26F2N4O/c28-20-6-10-22(11-7-20)32(23-12-8-21(29)9-13-23)17-3-16-31-18-14-24(15-19-31)33-26-5-2-1-4-25(26)30-27(33)34/h1-2,4-14H,3,15-19H2,(H,30,34)
InChIKeyCZFJIGNZNUOUNG-UHFFFAOYSA-N
MW460.53 g/mol
LogP5.38
Rot. Bonds7

About 3-[1-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one

3-[1-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one (PubChem CID 12763888) has the molecular formula C27H26F2N4O and a molecular weight of 460.53 g/mol. Its IUPAC name is 3-[1-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one
PubChem CID12763888
Molecular FormulaC27H26F2N4O
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name3-[1-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1=CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H26F2N4O/c28-20-6-10-22(11-7-20)32(23-12-8-21(29)9-13-23)17-3-16-31-18-14-24(15-19-31)33-26-5-2-1-4-25(26)30-27(33)34/h1-2,4-14H,3,15-19H2,(H,30,34)
InChIKeyCZFJIGNZNUOUNG-UHFFFAOYSA-N
XLogP5.38
TPSA44.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one (CID 12763888) is 3-[1-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1=CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[1-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is CZFJIGNZNUOUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O/c28-20-6-10-22(11-7-20)32(23-12-8-21(29)9-13-23)17-3-16-31-18-14-24(15-19-31)33-26-5-2-1-4-25(26)30-27(33)34/h1-2,4-14H,3,15-19H2,(H,30,34).
What are the key properties of 3-[1-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one?
3-[1-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 460.53 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 12763888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).