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

C26H28ClF3N4O — CID 58317493

IUPAC2-chloro-N-[4-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCN(Cc1cc(-c2ccccc2)n[nH]1)CC1CCC(NC(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C26H28ClF3N4O/c1-34(16-21-14-24(33-32-21)18-5-3-2-4-6-18)15-17-7-10-20(11-8-17)31-25(35)22-13-19(26(28,29)30)9-12-23(22)27/h2-6,9,12-14,17,20H,7-8,10-11,15-16H2,1H3,(H,31,35)(H,32,33)
InChIKeyHAIIPLLGGMCXMM-UHFFFAOYSA-N
MW504.98 g/mol
LogP6.17
Rot. Bonds7

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

2-chloro-N-[4-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (PubChem CID 58317493) has the molecular formula C26H28ClF3N4O and a molecular weight of 504.98 g/mol. Its IUPAC name is 2-chloro-N-[4-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
PubChem CID58317493
Molecular FormulaC26H28ClF3N4O
Molecular Weight504.98 g/mol
Exact Mass504.19
IUPAC Name2-chloro-N-[4-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCN(Cc1cc(-c2ccccc2)n[nH]1)CC1CCC(NC(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C26H28ClF3N4O/c1-34(16-21-14-24(33-32-21)18-5-3-2-4-6-18)15-17-7-10-20(11-8-17)31-25(35)22-13-19(26(28,29)30)9-12-23(22)27/h2-6,9,12-14,17,20H,7-8,10-11,15-16H2,1H3,(H,31,35)(H,32,33)
InChIKeyHAIIPLLGGMCXMM-UHFFFAOYSA-N
XLogP6.17
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.98
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[4-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (CID 58317493) is 2-chloro-N-[4-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[4-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is CN(Cc1cc(-c2ccccc2)n[nH]1)CC1CCC(NC(=O)c2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of 2-chloro-N-[4-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The InChIKey is HAIIPLLGGMCXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3N4O/c1-34(16-21-14-24(33-32-21)18-5-3-2-4-6-18)15-17-7-10-20(11-8-17)31-25(35)22-13-19(26(28,29)30)9-12-23(22)27/h2-6,9,12-14,17,20H,7-8,10-11,15-16H2,1H3,(H,31,35)(H,32,33).
What are the key properties of 2-chloro-N-[4-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[4-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide has a molecular weight of 504.98 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 58317493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).