[2-chloro-3-(trifluoromethyl)phenyl]-[(4R)-1-(4-fluorophenyl)-4-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methanone

C21H16ClF4N3O — CID 86271009

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-[(4R)-1-(4-fluorophenyl)-4-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methanone
SMILESC[C@@H]1c2ncn(-c3ccc(F)cc3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C21H16ClF4N3O/c1-12-19-17(29(11-27-19)14-7-5-13(23)6-8-14)9-10-28(12)20(30)15-3-2-4-16(18(15)22)21(24,25)26/h2-8,11-12H,9-10H2,1H3/t12-/m1/s1
InChIKeySNHBVDDINCFQMQ-GFCCVEGCSA-N
MW437.82 g/mol
LogP5.44
Rot. Bonds2

About [2-chloro-3-(trifluoromethyl)phenyl]-[(4R)-1-(4-fluorophenyl)-4-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methanone

[2-chloro-3-(trifluoromethyl)phenyl]-[(4R)-1-(4-fluorophenyl)-4-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methanone (PubChem CID 86271009) has the molecular formula C21H16ClF4N3O and a molecular weight of 437.82 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[(4R)-1-(4-fluorophenyl)-4-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl]-[(4R)-1-(4-fluorophenyl)-4-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methanone
PubChem CID86271009
Molecular FormulaC21H16ClF4N3O
Molecular Weight437.82 g/mol
Exact Mass437.09
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-[(4R)-1-(4-fluorophenyl)-4-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methanone
SMILESC[C@@H]1c2ncn(-c3ccc(F)cc3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C21H16ClF4N3O/c1-12-19-17(29(11-27-19)14-7-5-13(23)6-8-14)9-10-28(12)20(30)15-3-2-4-16(18(15)22)21(24,25)26/h2-8,11-12H,9-10H2,1H3/t12-/m1/s1
InChIKeySNHBVDDINCFQMQ-GFCCVEGCSA-N
XLogP5.44
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.82
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[(4R)-1-(4-fluorophenyl)-4-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methanone?
The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[(4R)-1-(4-fluorophenyl)-4-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methanone (CID 86271009) is [2-chloro-3-(trifluoromethyl)phenyl]-[(4R)-1-(4-fluorophenyl)-4-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methanone.
What is the SMILES notation for [2-chloro-3-(trifluoromethyl)phenyl]-[(4R)-1-(4-fluorophenyl)-4-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methanone?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-[(4R)-1-(4-fluorophenyl)-4-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methanone is C[C@@H]1c2ncn(-c3ccc(F)cc3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-[(4R)-1-(4-fluorophenyl)-4-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methanone?
The InChIKey is SNHBVDDINCFQMQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H16ClF4N3O/c1-12-19-17(29(11-27-19)14-7-5-13(23)6-8-14)9-10-28(12)20(30)15-3-2-4-16(18(15)22)21(24,25)26/h2-8,11-12H,9-10H2,1H3/t12-/m1/s1.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[(4R)-1-(4-fluorophenyl)-4-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-[(4R)-1-(4-fluorophenyl)-4-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methanone has a molecular weight of 437.82 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(trifluoromethyl)phenyl]-[(4R)-1-(4-fluorophenyl)-4-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methanone is sourced from PubChem (CID 86271009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).