(1S)-2-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]-1-[4-(trifluoromethoxy)phenyl]ethanol

C16H20F3N3O2 — CID 100844340

IUPAC(1S)-2-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]-1-[4-(trifluoromethoxy)phenyl]ethanol
SMILESC[C@H](NC[C@@H](O)c1ccc(OC(F)(F)F)cc1)[C@@H](C)n1cccn1
InChIInChI=1S/C16H20F3N3O2/c1-11(12(2)22-9-3-8-21-22)20-10-15(23)13-4-6-14(7-5-13)24-16(17,18)19/h3-9,11-12,15,20,23H,10H2,1-2H3/t11-,12+,15+/m0/s1
InChIKeyGJDQWWVCFUPAQJ-YWPYICTPSA-N
MW343.35 g/mol
LogP3.05
Rot. Bonds7

About (1S)-2-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]-1-[4-(trifluoromethoxy)phenyl]ethanol

(1S)-2-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]-1-[4-(trifluoromethoxy)phenyl]ethanol (PubChem CID 100844340) has the molecular formula C16H20F3N3O2 and a molecular weight of 343.35 g/mol. Its IUPAC name is (1S)-2-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]-1-[4-(trifluoromethoxy)phenyl]ethanol.

Molecular Properties

Compound Name(1S)-2-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]-1-[4-(trifluoromethoxy)phenyl]ethanol
PubChem CID100844340
Molecular FormulaC16H20F3N3O2
Molecular Weight343.35 g/mol
Exact Mass343.15
IUPAC Name(1S)-2-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]-1-[4-(trifluoromethoxy)phenyl]ethanol
SMILESC[C@H](NC[C@@H](O)c1ccc(OC(F)(F)F)cc1)[C@@H](C)n1cccn1
InChIInChI=1S/C16H20F3N3O2/c1-11(12(2)22-9-3-8-21-22)20-10-15(23)13-4-6-14(7-5-13)24-16(17,18)19/h3-9,11-12,15,20,23H,10H2,1-2H3/t11-,12+,15+/m0/s1
InChIKeyGJDQWWVCFUPAQJ-YWPYICTPSA-N
XLogP3.05
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]-1-[4-(trifluoromethoxy)phenyl]ethanol?
The IUPAC name of (1S)-2-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]-1-[4-(trifluoromethoxy)phenyl]ethanol (CID 100844340) is (1S)-2-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]-1-[4-(trifluoromethoxy)phenyl]ethanol.
What is the SMILES notation for (1S)-2-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]-1-[4-(trifluoromethoxy)phenyl]ethanol?
The canonical SMILES for (1S)-2-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]-1-[4-(trifluoromethoxy)phenyl]ethanol is C[C@H](NC[C@@H](O)c1ccc(OC(F)(F)F)cc1)[C@@H](C)n1cccn1.
What is the InChIKey of (1S)-2-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]-1-[4-(trifluoromethoxy)phenyl]ethanol?
The InChIKey is GJDQWWVCFUPAQJ-YWPYICTPSA-N. The full InChI is InChI=1S/C16H20F3N3O2/c1-11(12(2)22-9-3-8-21-22)20-10-15(23)13-4-6-14(7-5-13)24-16(17,18)19/h3-9,11-12,15,20,23H,10H2,1-2H3/t11-,12+,15+/m0/s1.
What are the key properties of (1S)-2-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]-1-[4-(trifluoromethoxy)phenyl]ethanol?
(1S)-2-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]-1-[4-(trifluoromethoxy)phenyl]ethanol has a molecular weight of 343.35 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]-1-[4-(trifluoromethoxy)phenyl]ethanol is sourced from PubChem (CID 100844340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).