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

C19H23F4N3O2 — CID 130312342

IUPAC[(2-fluorophenyl)methyl-[2-(oxan-4-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
SMILESOC(c1cc(C(F)(F)F)n[nH]1)N(CCC1CCOCC1)Cc1ccccc1F
InChIInChI=1S/C19H23F4N3O2/c20-15-4-2-1-3-14(15)12-26(8-5-13-6-9-28-10-7-13)18(27)16-11-17(25-24-16)19(21,22)23/h1-4,11,13,18,27H,5-10,12H2,(H,24,25)
InChIKeyXTTQJWDRUUNZCG-UHFFFAOYSA-N
MW401.40 g/mol
LogP3.88
Rot. Bonds7

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

[(2-fluorophenyl)methyl-[2-(oxan-4-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol (PubChem CID 130312342) has the molecular formula C19H23F4N3O2 and a molecular weight of 401.40 g/mol. Its IUPAC name is [(2-fluorophenyl)methyl-[2-(oxan-4-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol.

Molecular Properties

Compound Name[(2-fluorophenyl)methyl-[2-(oxan-4-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
PubChem CID130312342
Molecular FormulaC19H23F4N3O2
Molecular Weight401.40 g/mol
Exact Mass401.17
IUPAC Name[(2-fluorophenyl)methyl-[2-(oxan-4-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
SMILESOC(c1cc(C(F)(F)F)n[nH]1)N(CCC1CCOCC1)Cc1ccccc1F
InChIInChI=1S/C19H23F4N3O2/c20-15-4-2-1-3-14(15)12-26(8-5-13-6-9-28-10-7-13)18(27)16-11-17(25-24-16)19(21,22)23/h1-4,11,13,18,27H,5-10,12H2,(H,24,25)
InChIKeyXTTQJWDRUUNZCG-UHFFFAOYSA-N
XLogP3.88
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 53.88
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

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CID 16190340
2-{1-(3,4-difluorobenzyl)-4-[(5-isopropyl-1H-pyrazol-3-yl)methyl]piperazin-2-yl}ethanol
CID 16188139
2-{1-(3,4-difluorobenzyl)-4-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-2-piperazinyl}ethanol
CID 45170185
2-{1-(2-fluorobenzyl)-4-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-2-piperazinyl}ethanol
CID 45241583
1-(2-fluorophenyl)-N-[[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl]propan-2-amine
CID 50962921
(2S)-1-(2-fluorophenyl)-N-[[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl]propan-2-amine
CID 95127174
3,6-Dihydro-4-(3-ethyl-5-pyrazolyl)-alpha-(p-fluorophenyl)-1(2H)-pyridinebutanol
CID 21505647
[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanol
CID 67964989
[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-(morpholin-4-ylamino)methanol
CID 91227404
[4-[2-fluoro-6-(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)methanol
CID 123632127
1-[3-[[4-[3,4-Difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]propan-1-one
CID 123790468
Tert-butyl 3-[[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridine-6-carboxylate
CID 124036340

Frequently Asked Questions

What is the IUPAC name of [(2-fluorophenyl)methyl-[2-(oxan-4-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
The IUPAC name of [(2-fluorophenyl)methyl-[2-(oxan-4-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol (CID 130312342) is [(2-fluorophenyl)methyl-[2-(oxan-4-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol.
What is the SMILES notation for [(2-fluorophenyl)methyl-[2-(oxan-4-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
The canonical SMILES for [(2-fluorophenyl)methyl-[2-(oxan-4-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol is OC(c1cc(C(F)(F)F)n[nH]1)N(CCC1CCOCC1)Cc1ccccc1F.
What is the InChIKey of [(2-fluorophenyl)methyl-[2-(oxan-4-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
The InChIKey is XTTQJWDRUUNZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F4N3O2/c20-15-4-2-1-3-14(15)12-26(8-5-13-6-9-28-10-7-13)18(27)16-11-17(25-24-16)19(21,22)23/h1-4,11,13,18,27H,5-10,12H2,(H,24,25).
What are the key properties of [(2-fluorophenyl)methyl-[2-(oxan-4-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
[(2-fluorophenyl)methyl-[2-(oxan-4-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol has a molecular weight of 401.40 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-fluorophenyl)methyl-[2-(oxan-4-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol is sourced from PubChem (CID 130312342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).