(2S)-2-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]-3-phenylpropan-1-ol

C23H22FN3O — CID 101037900

IUPAC(2S)-2-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]-3-phenylpropan-1-ol
SMILESOC[C@H](Cc1ccccc1)Nc1nc2ccccc2n1Cc1ccc(F)cc1
InChIInChI=1S/C23H22FN3O/c24-19-12-10-18(11-13-19)15-27-22-9-5-4-8-21(22)26-23(27)25-20(16-28)14-17-6-2-1-3-7-17/h1-13,20,28H,14-16H2,(H,25,26)/t20-/m0/s1
InChIKeyCELRJAMBWLKUNY-FQEVSTJZSA-N
MW375.45 g/mol
LogP4.24
Rot. Bonds7

About (2S)-2-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]-3-phenylpropan-1-ol

(2S)-2-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]-3-phenylpropan-1-ol (PubChem CID 101037900) has the molecular formula C23H22FN3O and a molecular weight of 375.45 g/mol. Its IUPAC name is (2S)-2-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]-3-phenylpropan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]-3-phenylpropan-1-ol
PubChem CID101037900
Molecular FormulaC23H22FN3O
Molecular Weight375.45 g/mol
Exact Mass375.17
IUPAC Name(2S)-2-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]-3-phenylpropan-1-ol
SMILESOC[C@H](Cc1ccccc1)Nc1nc2ccccc2n1Cc1ccc(F)cc1
InChIInChI=1S/C23H22FN3O/c24-19-12-10-18(11-13-19)15-27-22-9-5-4-8-21(22)26-23(27)25-20(16-28)14-17-6-2-1-3-7-17/h1-13,20,28H,14-16H2,(H,25,26)/t20-/m0/s1
InChIKeyCELRJAMBWLKUNY-FQEVSTJZSA-N
XLogP4.24
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]-3-phenylpropan-1-ol?
The IUPAC name of (2S)-2-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]-3-phenylpropan-1-ol (CID 101037900) is (2S)-2-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]-3-phenylpropan-1-ol.
What is the SMILES notation for (2S)-2-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]-3-phenylpropan-1-ol?
The canonical SMILES for (2S)-2-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]-3-phenylpropan-1-ol is OC[C@H](Cc1ccccc1)Nc1nc2ccccc2n1Cc1ccc(F)cc1.
What is the InChIKey of (2S)-2-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]-3-phenylpropan-1-ol?
The InChIKey is CELRJAMBWLKUNY-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22FN3O/c24-19-12-10-18(11-13-19)15-27-22-9-5-4-8-21(22)26-23(27)25-20(16-28)14-17-6-2-1-3-7-17/h1-13,20,28H,14-16H2,(H,25,26)/t20-/m0/s1.
What are the key properties of (2S)-2-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]-3-phenylpropan-1-ol?
(2S)-2-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]-3-phenylpropan-1-ol has a molecular weight of 375.45 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]-3-phenylpropan-1-ol is sourced from PubChem (CID 101037900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).