2-chloro-3-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

C24H23ClF4N4O — CID 142787938

IUPAC2-chloro-3-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESNC(=O)c1cc(C(F)(F)F)cc(C2CCC(CNc3cc(-c4ccc(F)cc4)[nH]n3)CC2)c1Cl
InChIInChI=1S/C24H23ClF4N4O/c25-22-18(9-16(24(27,28)29)10-19(22)23(30)34)14-3-1-13(2-4-14)12-31-21-11-20(32-33-21)15-5-7-17(26)8-6-15/h5-11,13-14H,1-4,12H2,(H2,30,34)(H2,31,32,33)
InChIKeyGJAAZWPQXFXVGM-UHFFFAOYSA-N
MW494.92 g/mol
LogP6.37
Rot. Bonds6

About 2-chloro-3-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

2-chloro-3-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (PubChem CID 142787938) has the molecular formula C24H23ClF4N4O and a molecular weight of 494.92 g/mol. Its IUPAC name is 2-chloro-3-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-3-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
PubChem CID142787938
Molecular FormulaC24H23ClF4N4O
Molecular Weight494.92 g/mol
Exact Mass494.15
IUPAC Name2-chloro-3-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESNC(=O)c1cc(C(F)(F)F)cc(C2CCC(CNc3cc(-c4ccc(F)cc4)[nH]n3)CC2)c1Cl
InChIInChI=1S/C24H23ClF4N4O/c25-22-18(9-16(24(27,28)29)10-19(22)23(30)34)14-3-1-13(2-4-14)12-31-21-11-20(32-33-21)15-5-7-17(26)8-6-15/h5-11,13-14H,1-4,12H2,(H2,30,34)(H2,31,32,33)
InChIKeyGJAAZWPQXFXVGM-UHFFFAOYSA-N
XLogP6.37
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.92
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-3-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (CID 142787938) is 2-chloro-3-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-3-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-3-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is NC(=O)c1cc(C(F)(F)F)cc(C2CCC(CNc3cc(-c4ccc(F)cc4)[nH]n3)CC2)c1Cl.
What is the InChIKey of 2-chloro-3-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The InChIKey is GJAAZWPQXFXVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF4N4O/c25-22-18(9-16(24(27,28)29)10-19(22)23(30)34)14-3-1-13(2-4-14)12-31-21-11-20(32-33-21)15-5-7-17(26)8-6-15/h5-11,13-14H,1-4,12H2,(H2,30,34)(H2,31,32,33).
What are the key properties of 2-chloro-3-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
2-chloro-3-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide has a molecular weight of 494.92 g/mol, XLogP of 6.37, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 142787938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).