[(2-fluorophenyl)methyl-(4-methoxycyclohexyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol

C19H23F4N3O2 — CID 130313094

IUPAC[(2-fluorophenyl)methyl-(4-methoxycyclohexyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
SMILESCOC1CCC(N(Cc2ccccc2F)C(O)c2cc(C(F)(F)F)n[nH]2)CC1
InChIInChI=1S/C19H23F4N3O2/c1-28-14-8-6-13(7-9-14)26(11-12-4-2-3-5-15(12)20)18(27)16-10-17(25-24-16)19(21,22)23/h2-5,10,13-14,18,27H,6-9,11H2,1H3,(H,24,25)
InChIKeyKAWMSWUPEBCARY-UHFFFAOYSA-N
MW401.40 g/mol
LogP4.02
Rot. Bonds6

About [(2-fluorophenyl)methyl-(4-methoxycyclohexyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol

[(2-fluorophenyl)methyl-(4-methoxycyclohexyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol (PubChem CID 130313094) has the molecular formula C19H23F4N3O2 and a molecular weight of 401.40 g/mol. Its IUPAC name is [(2-fluorophenyl)methyl-(4-methoxycyclohexyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol.

Molecular Properties

Compound Name[(2-fluorophenyl)methyl-(4-methoxycyclohexyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
PubChem CID130313094
Molecular FormulaC19H23F4N3O2
Molecular Weight401.40 g/mol
Exact Mass401.17
IUPAC Name[(2-fluorophenyl)methyl-(4-methoxycyclohexyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
SMILESCOC1CCC(N(Cc2ccccc2F)C(O)c2cc(C(F)(F)F)n[nH]2)CC1
InChIInChI=1S/C19H23F4N3O2/c1-28-14-8-6-13(7-9-14)26(11-12-4-2-3-5-15(12)20)18(27)16-10-17(25-24-16)19(21,22)23/h2-5,10,13-14,18,27H,6-9,11H2,1H3,(H,24,25)
InChIKeyKAWMSWUPEBCARY-UHFFFAOYSA-N
XLogP4.02
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-difluorophenyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]ethanol
CID 53513996
3,6-Dihydro-4-(3-ethyl-5-pyrazolyl)-alpha-(p-fluorophenyl)-1(2H)-pyridinebutanol
CID 21505647
[(2-fluorophenyl)methyl-[2-(oxan-4-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
CID 130312342
[(2-chlorophenyl)methyl-[2-(oxan-3-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
CID 130312952
3-fluoro-4-[[(2-hydroxy-2-methylpropyl)-[hydroxy-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]amino]methyl]phenol
CID 130313120
[(2-fluorophenyl)methyl-(2-pyrrolidin-1-ylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
CID 130313125
[(2-fluorophenyl)methyl-(oxan-4-ylmethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
CID 130313169
[(2-chlorophenyl)methyl-[2-(4-methylpiperidin-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
CID 130313171
[(5-amino-2-fluorophenyl)methyl-[2-(azepan-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
CID 130313213
3-fluoro-4-[[[hydroxy-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-(2-methoxyethyl)amino]methyl]phenol
CID 130313311
[4-[3,4-Difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(2,2-dimethylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanol
CID 134224693
[2-[di(propan-2-yl)amino]ethyl-[(2-fluorophenyl)methyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
CID 138552892

Frequently Asked Questions

What is the IUPAC name of [(2-fluorophenyl)methyl-(4-methoxycyclohexyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
The IUPAC name of [(2-fluorophenyl)methyl-(4-methoxycyclohexyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol (CID 130313094) is [(2-fluorophenyl)methyl-(4-methoxycyclohexyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol.
What is the SMILES notation for [(2-fluorophenyl)methyl-(4-methoxycyclohexyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
The canonical SMILES for [(2-fluorophenyl)methyl-(4-methoxycyclohexyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol is COC1CCC(N(Cc2ccccc2F)C(O)c2cc(C(F)(F)F)n[nH]2)CC1.
What is the InChIKey of [(2-fluorophenyl)methyl-(4-methoxycyclohexyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
The InChIKey is KAWMSWUPEBCARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F4N3O2/c1-28-14-8-6-13(7-9-14)26(11-12-4-2-3-5-15(12)20)18(27)16-10-17(25-24-16)19(21,22)23/h2-5,10,13-14,18,27H,6-9,11H2,1H3,(H,24,25).
What are the key properties of [(2-fluorophenyl)methyl-(4-methoxycyclohexyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
[(2-fluorophenyl)methyl-(4-methoxycyclohexyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol has a molecular weight of 401.40 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-fluorophenyl)methyl-(4-methoxycyclohexyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol is sourced from PubChem (CID 130313094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).