[2-chloro-4-(2,4-difluoroanilino)phenyl]-[5-[4-(hydroxymethyl)triazol-1-yl]-2-methylphenyl]methanone

C23H17ClF2N4O2 — CID 11633875

IUPAC[2-chloro-4-(2,4-difluoroanilino)phenyl]-[5-[4-(hydroxymethyl)triazol-1-yl]-2-methylphenyl]methanone
SMILESCc1ccc(-n2cc(CO)nn2)cc1C(=O)c1ccc(Nc2ccc(F)cc2F)cc1Cl
InChIInChI=1S/C23H17ClF2N4O2/c1-13-2-5-17(30-11-16(12-31)28-29-30)10-19(13)23(32)18-6-4-15(9-20(18)24)27-22-7-3-14(25)8-21(22)26/h2-11,27,31H,12H2,1H3
InChIKeyGOQTTZHMKGKNCG-UHFFFAOYSA-N
MW454.86 g/mol
LogP4.97
Rot. Bonds6

About [2-chloro-4-(2,4-difluoroanilino)phenyl]-[5-[4-(hydroxymethyl)triazol-1-yl]-2-methylphenyl]methanone

[2-chloro-4-(2,4-difluoroanilino)phenyl]-[5-[4-(hydroxymethyl)triazol-1-yl]-2-methylphenyl]methanone (PubChem CID 11633875) has the molecular formula C23H17ClF2N4O2 and a molecular weight of 454.86 g/mol. Its IUPAC name is [2-chloro-4-(2,4-difluoroanilino)phenyl]-[5-[4-(hydroxymethyl)triazol-1-yl]-2-methylphenyl]methanone.

Molecular Properties

Compound Name[2-chloro-4-(2,4-difluoroanilino)phenyl]-[5-[4-(hydroxymethyl)triazol-1-yl]-2-methylphenyl]methanone
PubChem CID11633875
Molecular FormulaC23H17ClF2N4O2
Molecular Weight454.86 g/mol
Exact Mass454.10
IUPAC Name[2-chloro-4-(2,4-difluoroanilino)phenyl]-[5-[4-(hydroxymethyl)triazol-1-yl]-2-methylphenyl]methanone
SMILESCc1ccc(-n2cc(CO)nn2)cc1C(=O)c1ccc(Nc2ccc(F)cc2F)cc1Cl
InChIInChI=1S/C23H17ClF2N4O2/c1-13-2-5-17(30-11-16(12-31)28-29-30)10-19(13)23(32)18-6-4-15(9-20(18)24)27-22-7-3-14(25)8-21(22)26/h2-11,27,31H,12H2,1H3
InChIKeyGOQTTZHMKGKNCG-UHFFFAOYSA-N
XLogP4.97
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.86
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylphenyl]triazol-1-yl]acetic acid
CID 11496723
[5-[(Z)-1-amino-2-(2-hydroxyethylamino)ethenyl]-2-methylphenyl]-[2-chloro-4-(2,4-difluoroanilino)phenyl]methanone
CID 143241599
3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-N-(1-hydroxybutan-2-yl)-4-methylbenzamide
CID 58677675
3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methyl-N-phenylbenzamide
CID 141106486
1-[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylphenyl]-3-cyclohexylurea
CID 11167908
N-benzyl-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylbenzamide
CID 11409234
3-[2-chloro-4-(4-chloro-2-fluoroanilino)benzoyl]-4-methylbenzoyl chloride
CID 87352750
4-chloro-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-N-(2-hydroxyethyl)benzamide
CID 58677556
[4-[[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylbenzoyl]amino]thiophen-3-yl] methyl carbonate
CID 67457451
[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methoxyphenyl]methyl acetate
CID 58677687
4-chloro-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-(2-hydroxyethyl)cyclohexa-2,5-diene-1-carboxamide
CID 67314035
N-[3-[1-[2-chloro-4-(2,4-difluoroanilino)phenyl]ethenyl]-4-methylphenyl]-3-methylsulfanylpropanamide
CID 89061321

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(2,4-difluoroanilino)phenyl]-[5-[4-(hydroxymethyl)triazol-1-yl]-2-methylphenyl]methanone?
The IUPAC name of [2-chloro-4-(2,4-difluoroanilino)phenyl]-[5-[4-(hydroxymethyl)triazol-1-yl]-2-methylphenyl]methanone (CID 11633875) is [2-chloro-4-(2,4-difluoroanilino)phenyl]-[5-[4-(hydroxymethyl)triazol-1-yl]-2-methylphenyl]methanone.
What is the SMILES notation for [2-chloro-4-(2,4-difluoroanilino)phenyl]-[5-[4-(hydroxymethyl)triazol-1-yl]-2-methylphenyl]methanone?
The canonical SMILES for [2-chloro-4-(2,4-difluoroanilino)phenyl]-[5-[4-(hydroxymethyl)triazol-1-yl]-2-methylphenyl]methanone is Cc1ccc(-n2cc(CO)nn2)cc1C(=O)c1ccc(Nc2ccc(F)cc2F)cc1Cl.
What is the InChIKey of [2-chloro-4-(2,4-difluoroanilino)phenyl]-[5-[4-(hydroxymethyl)triazol-1-yl]-2-methylphenyl]methanone?
The InChIKey is GOQTTZHMKGKNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF2N4O2/c1-13-2-5-17(30-11-16(12-31)28-29-30)10-19(13)23(32)18-6-4-15(9-20(18)24)27-22-7-3-14(25)8-21(22)26/h2-11,27,31H,12H2,1H3.
What are the key properties of [2-chloro-4-(2,4-difluoroanilino)phenyl]-[5-[4-(hydroxymethyl)triazol-1-yl]-2-methylphenyl]methanone?
[2-chloro-4-(2,4-difluoroanilino)phenyl]-[5-[4-(hydroxymethyl)triazol-1-yl]-2-methylphenyl]methanone has a molecular weight of 454.86 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(2,4-difluoroanilino)phenyl]-[5-[4-(hydroxymethyl)triazol-1-yl]-2-methylphenyl]methanone is sourced from PubChem (CID 11633875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).