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

C19H21ClF3N3O3 — CID 67364213

IUPAC2-chloro-N-[4-[[5-(dihydroxymethyl)pyrazol-1-yl]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESO=C(NC1CCC(Cn2nccc2C(O)O)CC1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C19H21ClF3N3O3/c20-15-6-3-12(19(21,22)23)9-14(15)17(27)25-13-4-1-11(2-5-13)10-26-16(18(28)29)7-8-24-26/h3,6-9,11,13,18,28-29H,1-2,4-5,10H2,(H,25,27)
InChIKeyICKQWPQJGGGMIQ-UHFFFAOYSA-N
MW431.84 g/mol
LogP3.53
Rot. Bonds5

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

2-chloro-N-[4-[[5-(dihydroxymethyl)pyrazol-1-yl]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (PubChem CID 67364213) has the molecular formula C19H21ClF3N3O3 and a molecular weight of 431.84 g/mol. Its IUPAC name is 2-chloro-N-[4-[[5-(dihydroxymethyl)pyrazol-1-yl]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[5-(dihydroxymethyl)pyrazol-1-yl]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
PubChem CID67364213
Molecular FormulaC19H21ClF3N3O3
Molecular Weight431.84 g/mol
Exact Mass431.12
IUPAC Name2-chloro-N-[4-[[5-(dihydroxymethyl)pyrazol-1-yl]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESO=C(NC1CCC(Cn2nccc2C(O)O)CC1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C19H21ClF3N3O3/c20-15-6-3-12(19(21,22)23)9-14(15)17(27)25-13-4-1-11(2-5-13)10-26-16(18(28)29)7-8-24-26/h3,6-9,11,13,18,28-29H,1-2,4-5,10H2,(H,25,27)
InChIKeyICKQWPQJGGGMIQ-UHFFFAOYSA-N
XLogP3.53
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.84
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[4-[(3,4-dimethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 53358855
[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methyl trifluoromethanesulfonate
CID 86656575
N-[4-(anilinomethyl)cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide
CID 59186865
2-chloro-N-[4-[(3,3-dimethyl-2-oxopyrrolo[2,3-b]pyridin-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 53341429
2-chloro-N-[4-(indazol-1-ylmethyl)cyclohexyl]-5-(trifluoromethyl)benzamide;2-chloro-N-[4-(indazol-2-ylmethyl)cyclohexyl]-5-(trifluoromethyl)benzamide
CID 88911585
2-chloro-N-[4-[(3-methyl-2-oxo-3H-pyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 53341170
2-chloro-N-[4-[(5-fluoro-3,3-dimethyl-2-oxoindol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 53341118
2-chloro-5-(trifluoromethyl)-N-[4-[[[5-(trifluoromethyl)-3-pyridinyl]amino]methyl]cyclohexyl]benzamide
CID 58317319
fluoro 2-[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]-1,1-difluoroethanesulfonate
CID 87301295
2-chloro-N-[4-[(2H-pyrrol-5-ylamino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 58317484
2-chloro-N-[4-[(4-ethoxyanilino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 44815772
2-chloro-N-[4-[[(3-phenyl-1,2-oxazol-5-yl)methylamino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 44815946

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[[5-(dihydroxymethyl)pyrazol-1-yl]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[4-[[5-(dihydroxymethyl)pyrazol-1-yl]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (CID 67364213) is 2-chloro-N-[4-[[5-(dihydroxymethyl)pyrazol-1-yl]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-[[5-(dihydroxymethyl)pyrazol-1-yl]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[4-[[5-(dihydroxymethyl)pyrazol-1-yl]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is O=C(NC1CCC(Cn2nccc2C(O)O)CC1)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-chloro-N-[4-[[5-(dihydroxymethyl)pyrazol-1-yl]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The InChIKey is ICKQWPQJGGGMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N3O3/c20-15-6-3-12(19(21,22)23)9-14(15)17(27)25-13-4-1-11(2-5-13)10-26-16(18(28)29)7-8-24-26/h3,6-9,11,13,18,28-29H,1-2,4-5,10H2,(H,25,27).
What are the key properties of 2-chloro-N-[4-[[5-(dihydroxymethyl)pyrazol-1-yl]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[4-[[5-(dihydroxymethyl)pyrazol-1-yl]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide has a molecular weight of 431.84 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[[5-(dihydroxymethyl)pyrazol-1-yl]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 67364213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).