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

C21H24ClF3N4O — CID 44815110

IUPAC2-chloro-N-[4-[[(5-cyclopropyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESO=C(NC1CCC(CNc2cc(C3CC3)[nH]n2)CC1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C21H24ClF3N4O/c22-17-8-5-14(21(23,24)25)9-16(17)20(30)27-15-6-1-12(2-7-15)11-26-19-10-18(28-29-19)13-3-4-13/h5,8-10,12-13,15H,1-4,6-7,11H2,(H,27,30)(H2,26,28,29)
InChIKeyDGGIRPOXDCLAAO-UHFFFAOYSA-N
MW440.90 g/mol
LogP5.36
Rot. Bonds6

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

2-chloro-N-[4-[[(5-cyclopropyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (PubChem CID 44815110) has the molecular formula C21H24ClF3N4O and a molecular weight of 440.90 g/mol. Its IUPAC name is 2-chloro-N-[4-[[(5-cyclopropyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[(5-cyclopropyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
PubChem CID44815110
Molecular FormulaC21H24ClF3N4O
Molecular Weight440.90 g/mol
Exact Mass440.16
IUPAC Name2-chloro-N-[4-[[(5-cyclopropyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESO=C(NC1CCC(CNc2cc(C3CC3)[nH]n2)CC1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C21H24ClF3N4O/c22-17-8-5-14(21(23,24)25)9-16(17)20(30)27-15-6-1-12(2-7-15)11-26-19-10-18(28-29-19)13-3-4-13/h5,8-10,12-13,15H,1-4,6-7,11H2,(H,27,30)(H2,26,28,29)
InChIKeyDGGIRPOXDCLAAO-UHFFFAOYSA-N
XLogP5.36
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.90
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N1-(3-phenyl-1H-pyrazol-5-yl)-4-chlorobenzamide
CID 339736
4-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide
CID 5330974
3-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide
CID 5330979
N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-(trifluoromethyl)benzamide
CID 5330981
2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide
CID 5330983
2,6-dichloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide
CID 5330985
2-chloro-N-(4-(5-methyl-1H-pyrazol-3-ylamino)-3,4-dioxobutan-2-yl)-3-(trifluoromethyl)benzamide
CID 52942699
3-chloro-N-{1-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-3-yl}benzamide
CID 91904813
2-chloro-N-[4-[[(5-propan-2-yl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 44815276
2-chloro-N-[4-[(3,5-diethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 53328045
2-chloro-N-[4-[(5-ethyl-3-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 53357920
2-chloro-N-[4-[(3-ethyl-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 53357921

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[[(5-cyclopropyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[4-[[(5-cyclopropyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (CID 44815110) is 2-chloro-N-[4-[[(5-cyclopropyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-[[(5-cyclopropyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[4-[[(5-cyclopropyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is O=C(NC1CCC(CNc2cc(C3CC3)[nH]n2)CC1)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-chloro-N-[4-[[(5-cyclopropyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The InChIKey is DGGIRPOXDCLAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N4O/c22-17-8-5-14(21(23,24)25)9-16(17)20(30)27-15-6-1-12(2-7-15)11-26-19-10-18(28-29-19)13-3-4-13/h5,8-10,12-13,15H,1-4,6-7,11H2,(H,27,30)(H2,26,28,29).
What are the key properties of 2-chloro-N-[4-[[(5-cyclopropyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[4-[[(5-cyclopropyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide has a molecular weight of 440.90 g/mol, XLogP of 5.36, 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-[[(5-cyclopropyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 44815110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).