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

C24H24ClF3N4O — CID 59186844

IUPAC2-chloro-N-[4-[[(4-phenyl-1H-pyrazol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESO=C(NC1CCC(CNc2[nH]ncc2-c2ccccc2)CC1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C24H24ClF3N4O/c25-21-11-8-17(24(26,27)28)12-19(21)23(33)31-18-9-6-15(7-10-18)13-29-22-20(14-30-32-22)16-4-2-1-3-5-16/h1-5,8,11-12,14-15,18H,6-7,9-10,13H2,(H,31,33)(H2,29,30,32)
InChIKeyKWZXGEAMKADLBX-UHFFFAOYSA-N
MW476.93 g/mol
LogP6.15
Rot. Bonds6

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

2-chloro-N-[4-[[(4-phenyl-1H-pyrazol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (PubChem CID 59186844) has the molecular formula C24H24ClF3N4O and a molecular weight of 476.93 g/mol. Its IUPAC name is 2-chloro-N-[4-[[(4-phenyl-1H-pyrazol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[(4-phenyl-1H-pyrazol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
PubChem CID59186844
Molecular FormulaC24H24ClF3N4O
Molecular Weight476.93 g/mol
Exact Mass476.16
IUPAC Name2-chloro-N-[4-[[(4-phenyl-1H-pyrazol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESO=C(NC1CCC(CNc2[nH]ncc2-c2ccccc2)CC1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C24H24ClF3N4O/c25-21-11-8-17(24(26,27)28)12-19(21)23(33)31-18-9-6-15(7-10-18)13-29-22-20(14-30-32-22)16-4-2-1-3-5-16/h1-5,8,11-12,14-15,18H,6-7,9-10,13H2,(H,31,33)(H2,29,30,32)
InChIKeyKWZXGEAMKADLBX-UHFFFAOYSA-N
XLogP6.15
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.93
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[[(4-phenyl-1H-pyrazol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[4-[[(4-phenyl-1H-pyrazol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (CID 59186844) is 2-chloro-N-[4-[[(4-phenyl-1H-pyrazol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-[[(4-phenyl-1H-pyrazol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[4-[[(4-phenyl-1H-pyrazol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is O=C(NC1CCC(CNc2[nH]ncc2-c2ccccc2)CC1)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-chloro-N-[4-[[(4-phenyl-1H-pyrazol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The InChIKey is KWZXGEAMKADLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N4O/c25-21-11-8-17(24(26,27)28)12-19(21)23(33)31-18-9-6-15(7-10-18)13-29-22-20(14-30-32-22)16-4-2-1-3-5-16/h1-5,8,11-12,14-15,18H,6-7,9-10,13H2,(H,31,33)(H2,29,30,32).
What are the key properties of 2-chloro-N-[4-[[(4-phenyl-1H-pyrazol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[4-[[(4-phenyl-1H-pyrazol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide has a molecular weight of 476.93 g/mol, XLogP of 6.15, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[[(4-phenyl-1H-pyrazol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 59186844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).