1-[3-hydroxy-3-(hydroxymethyl)azetidin-1-yl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-yn-1-one

C20H16F3NO3 — CID 170672249

IUPAC1-[3-hydroxy-3-(hydroxymethyl)azetidin-1-yl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-yn-1-one
SMILESO=C(C#Cc1ccc(-c2ccccc2)c(C(F)(F)F)c1)N1CC(O)(CO)C1
InChIInChI=1S/C20H16F3NO3/c21-20(22,23)17-10-14(6-8-16(17)15-4-2-1-3-5-15)7-9-18(26)24-11-19(27,12-24)13-25/h1-6,8,10,25,27H,11-13H2
InChIKeyBWWAULCXZXBLQN-UHFFFAOYSA-N
MW375.35 g/mol
LogP2.29
Rot. Bonds2

About 1-[3-hydroxy-3-(hydroxymethyl)azetidin-1-yl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-yn-1-one

1-[3-hydroxy-3-(hydroxymethyl)azetidin-1-yl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-yn-1-one (PubChem CID 170672249) has the molecular formula C20H16F3NO3 and a molecular weight of 375.35 g/mol. Its IUPAC name is 1-[3-hydroxy-3-(hydroxymethyl)azetidin-1-yl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-yn-1-one.

Molecular Properties

Compound Name1-[3-hydroxy-3-(hydroxymethyl)azetidin-1-yl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-yn-1-one
PubChem CID170672249
Molecular FormulaC20H16F3NO3
Molecular Weight375.35 g/mol
Exact Mass375.11
IUPAC Name1-[3-hydroxy-3-(hydroxymethyl)azetidin-1-yl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-yn-1-one
SMILESO=C(C#Cc1ccc(-c2ccccc2)c(C(F)(F)F)c1)N1CC(O)(CO)C1
InChIInChI=1S/C20H16F3NO3/c21-20(22,23)17-10-14(6-8-16(17)15-4-2-1-3-5-15)7-9-18(26)24-11-19(27,12-24)13-25/h1-6,8,10,25,27H,11-13H2
InChIKeyBWWAULCXZXBLQN-UHFFFAOYSA-N
XLogP2.29
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-2-oxoethyl)-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 170672306
3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynal
CID 169162699
N-(2-methylsulfanylethyl)-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 169162550
N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 170672232
3-[4-[3-(difluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-yn-1-one
CID 174192585
4-(2-phenylphenyl)-3-(trifluoromethyl)benzonitrile
CID 138675545
methyl 3-[3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynoylamino]benzoate
CID 169162649
2-[4-phenyl-3-(trifluoromethyl)phenyl]acetate
CID 152563260
carbanide;methylcyclopropane;[4-methyl-1-[4-phenyl-3-(trifluoromethyl)phenyl]hex-1-yn-3-ylidene]vanadium;propylcyclopropane
CID 169162571
1-[4-phenyl-3-(trifluoromethyl)phenyl]ethanone
CID 118411799
3-[3-methoxy-4-[2-(trifluoromethyl)phenyl]phenyl]prop-2-ynoic acid
CID 169162715
(Z)-N-[(2S)-butan-2-yl]-1-[3-(1,1-difluoroethyl)-4-phenylphenyl]pent-3-en-1-yn-3-amine
CID 169162595

Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-3-(hydroxymethyl)azetidin-1-yl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-yn-1-one?
The IUPAC name of 1-[3-hydroxy-3-(hydroxymethyl)azetidin-1-yl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-yn-1-one (CID 170672249) is 1-[3-hydroxy-3-(hydroxymethyl)azetidin-1-yl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-yn-1-one.
What is the SMILES notation for 1-[3-hydroxy-3-(hydroxymethyl)azetidin-1-yl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-yn-1-one?
The canonical SMILES for 1-[3-hydroxy-3-(hydroxymethyl)azetidin-1-yl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-yn-1-one is O=C(C#Cc1ccc(-c2ccccc2)c(C(F)(F)F)c1)N1CC(O)(CO)C1.
What is the InChIKey of 1-[3-hydroxy-3-(hydroxymethyl)azetidin-1-yl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-yn-1-one?
The InChIKey is BWWAULCXZXBLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO3/c21-20(22,23)17-10-14(6-8-16(17)15-4-2-1-3-5-15)7-9-18(26)24-11-19(27,12-24)13-25/h1-6,8,10,25,27H,11-13H2.
What are the key properties of 1-[3-hydroxy-3-(hydroxymethyl)azetidin-1-yl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-yn-1-one?
1-[3-hydroxy-3-(hydroxymethyl)azetidin-1-yl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-yn-1-one has a molecular weight of 375.35 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-3-(hydroxymethyl)azetidin-1-yl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-yn-1-one is sourced from PubChem (CID 170672249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).