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

C21H17ClF3N3O — CID 86271759

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-(4-methyl-1-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)methanone
SMILESCC1c2ncn(-c3ccccc3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C21H17ClF3N3O/c1-13-19-17(28(12-26-19)14-6-3-2-4-7-14)10-11-27(13)20(29)15-8-5-9-16(18(15)22)21(23,24)25/h2-9,12-13H,10-11H2,1H3
InChIKeySAYIMIUULPUCOP-UHFFFAOYSA-N
MW419.83 g/mol
LogP5.30
Rot. Bonds2

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

[2-chloro-3-(trifluoromethyl)phenyl]-(4-methyl-1-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)methanone (PubChem CID 86271759) has the molecular formula C21H17ClF3N3O and a molecular weight of 419.83 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-(4-methyl-1-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)methanone.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl]-(4-methyl-1-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)methanone
PubChem CID86271759
Molecular FormulaC21H17ClF3N3O
Molecular Weight419.83 g/mol
Exact Mass419.10
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-(4-methyl-1-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)methanone
SMILESCC1c2ncn(-c3ccccc3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C21H17ClF3N3O/c1-13-19-17(28(12-26-19)14-6-3-2-4-7-14)10-11-27(13)20(29)15-8-5-9-16(18(15)22)21(23,24)25/h2-9,12-13H,10-11H2,1H3
InChIKeySAYIMIUULPUCOP-UHFFFAOYSA-N
XLogP5.30
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.83
LogP ≤ 55.30
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]-(4-methyl-1-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)methanone?
The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-(4-methyl-1-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)methanone (CID 86271759) is [2-chloro-3-(trifluoromethyl)phenyl]-(4-methyl-1-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)methanone.
What is the SMILES notation for [2-chloro-3-(trifluoromethyl)phenyl]-(4-methyl-1-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)methanone?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-(4-methyl-1-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)methanone is CC1c2ncn(-c3ccccc3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-(4-methyl-1-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)methanone?
The InChIKey is SAYIMIUULPUCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O/c1-13-19-17(28(12-26-19)14-6-3-2-4-7-14)10-11-27(13)20(29)15-8-5-9-16(18(15)22)21(23,24)25/h2-9,12-13H,10-11H2,1H3.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-(4-methyl-1-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-(4-methyl-1-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)methanone has a molecular weight of 419.83 g/mol, XLogP of 5.30, 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]-(4-methyl-1-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)methanone is sourced from PubChem (CID 86271759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).