2-chloro-N-[4-[[(1-methyl-4-phenylpyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

C25H26ClF3N4O — CID 58317395

IUPAC2-chloro-N-[4-[[(1-methyl-4-phenylpyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCn1cc(-c2ccccc2)c(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)n1
InChIInChI=1S/C25H26ClF3N4O/c1-33-15-21(17-5-3-2-4-6-17)23(32-33)30-14-16-7-10-19(11-8-16)31-24(34)20-13-18(25(27,28)29)9-12-22(20)26/h2-6,9,12-13,15-16,19H,7-8,10-11,14H2,1H3,(H,30,32)(H,31,34)
InChIKeyRDUVSFYMJJLRPX-UHFFFAOYSA-N
MW490.96 g/mol
LogP6.16
Rot. Bonds6

About 2-chloro-N-[4-[[(1-methyl-4-phenylpyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

2-chloro-N-[4-[[(1-methyl-4-phenylpyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (PubChem CID 58317395) has the molecular formula C25H26ClF3N4O and a molecular weight of 490.96 g/mol. Its IUPAC name is 2-chloro-N-[4-[[(1-methyl-4-phenylpyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[(1-methyl-4-phenylpyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
PubChem CID58317395
Molecular FormulaC25H26ClF3N4O
Molecular Weight490.96 g/mol
Exact Mass490.17
IUPAC Name2-chloro-N-[4-[[(1-methyl-4-phenylpyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCn1cc(-c2ccccc2)c(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)n1
InChIInChI=1S/C25H26ClF3N4O/c1-33-15-21(17-5-3-2-4-6-17)23(32-33)30-14-16-7-10-19(11-8-16)31-24(34)20-13-18(25(27,28)29)9-12-22(20)26/h2-6,9,12-13,15-16,19H,7-8,10-11,14H2,1H3,(H,30,32)(H,31,34)
InChIKeyRDUVSFYMJJLRPX-UHFFFAOYSA-N
XLogP6.16
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.96
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-Chloro-N-cyclopropyl-3-(1-(2,6-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl)benzamide
CID 25119291
2-chloro-N-{1-[1-(2,4,5-trimethylbenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}benzamide
CID 24793280
2-chloro-N-(1-{1-[(2E)-3-phenyl-2-propen-1-yl]-4-piperidinyl}-1H-pyrazol-5-yl)benzamide
CID 24817303
2-chloro-N-{1-[1-(2-phenylpropyl)-4-piperidinyl]-1H-pyrazol-5-yl}benzamide
CID 24818855
N-((S)-1-((S)-1-(trans-2-(3-chlorophenyl)cyclohexylamino)-4-methyl-1-oxopentan-2-ylamino)-1-oxopropan-2-yl)-4-((1-methyl-1H-pyrazol-3-ylamino)methyl)benzamide
CID 44409401
2-chloro-N-(4-(1-methyl-1H-pyrazol-3-ylamino)-3,4-dioxobutan-2-yl)-3-(trifluoromethyl)benzamide
CID 52942707
N-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-phenylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide
CID 122184114
N-[3-(1-benzyl-7-oxo-6,8-dihydropyrazolo[4,5-b][1,4]diazepin-5-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide
CID 135993841
N-[4-(1-benzyl-7-oxo-6,8-dihydropyrazolo[4,5-b][1,4]diazepin-5-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide
CID 136126573
2-chloro-N-[4-[[(5-propan-2-yl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 44815276
Trans-2-chloro-N-(4-((3(2-oxoimidazolidin-1-yl)-1H-pyrazol-1-yl)methyl)cyclohexyl)-5-(trifluoromethyl)benzamide
CID 44816141
2-chloro-N-[4-[(4-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 53357793

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[[(1-methyl-4-phenylpyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[4-[[(1-methyl-4-phenylpyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (CID 58317395) is 2-chloro-N-[4-[[(1-methyl-4-phenylpyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-[[(1-methyl-4-phenylpyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[4-[[(1-methyl-4-phenylpyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is Cn1cc(-c2ccccc2)c(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)n1.
What is the InChIKey of 2-chloro-N-[4-[[(1-methyl-4-phenylpyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The InChIKey is RDUVSFYMJJLRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N4O/c1-33-15-21(17-5-3-2-4-6-17)23(32-33)30-14-16-7-10-19(11-8-16)31-24(34)20-13-18(25(27,28)29)9-12-22(20)26/h2-6,9,12-13,15-16,19H,7-8,10-11,14H2,1H3,(H,30,32)(H,31,34).
What are the key properties of 2-chloro-N-[4-[[(1-methyl-4-phenylpyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[4-[[(1-methyl-4-phenylpyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide has a molecular weight of 490.96 g/mol, XLogP of 6.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[[(1-methyl-4-phenylpyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 58317395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).