N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynamide

C20H16F3NO3 — CID 170672232

IUPACN-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynamide
SMILESO=C(C#Cc1ccc(-c2ccccc2)c(C(F)(F)F)c1)N[C@H]1COC[C@@H]1O
InChIInChI=1S/C20H16F3NO3/c21-20(22,23)16-10-13(6-8-15(16)14-4-2-1-3-5-14)7-9-19(26)24-17-11-27-12-18(17)25/h1-6,8,10,17-18,25H,11-12H2,(H,24,26)/t17-,18-/m0/s1
InChIKeyANZYOLWCRGNAHJ-ROUUACIJSA-N
MW375.35 g/mol
LogP2.60
Rot. Bonds2

About N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynamide

N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynamide (PubChem CID 170672232) has the molecular formula C20H16F3NO3 and a molecular weight of 375.35 g/mol. Its IUPAC name is N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynamide
PubChem CID170672232
Molecular FormulaC20H16F3NO3
Molecular Weight375.35 g/mol
Exact Mass375.11
IUPAC NameN-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynamide
SMILESO=C(C#Cc1ccc(-c2ccccc2)c(C(F)(F)F)c1)N[C@H]1COC[C@@H]1O
InChIInChI=1S/C20H16F3NO3/c21-20(22,23)16-10-13(6-8-15(16)14-4-2-1-3-5-14)7-9-19(26)24-17-11-27-12-18(17)25/h1-6,8,10,17-18,25H,11-12H2,(H,24,26)/t17-,18-/m0/s1
InChIKeyANZYOLWCRGNAHJ-ROUUACIJSA-N
XLogP2.60
TPSA58.56 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 ≤ 52.60
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

3-[4-[3-(difluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]-N-[(3S,4R)-4-hydroxyoxolan-3-yl]prop-2-ynamide
CID 170672314
N-(2-amino-2-oxoethyl)-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 170672306
N-(2-methylsulfanylethyl)-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 169162550
3-[4-[3-(difluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]-N-[(3R)-oxolan-3-yl]prop-2-ynamide
CID 174192577
methyl 3-[3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynoylamino]benzoate
CID 169162649
3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynal
CID 169162699
1-[3-hydroxy-3-(hydroxymethyl)azetidin-1-yl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-yn-1-one
CID 170672249
1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]urea
CID 94655499
3-[4-[3-(difluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-yn-1-one
CID 174192585
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
1-[(3R,4S)-4-hydroxyoxolan-3-yl]-3-[(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl]urea
CID 129424758

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynamide?
The IUPAC name of N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynamide (CID 170672232) is N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynamide.
What is the SMILES notation for N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynamide?
The canonical SMILES for N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynamide is O=C(C#Cc1ccc(-c2ccccc2)c(C(F)(F)F)c1)N[C@H]1COC[C@@H]1O.
What is the InChIKey of N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynamide?
The InChIKey is ANZYOLWCRGNAHJ-ROUUACIJSA-N. The full InChI is InChI=1S/C20H16F3NO3/c21-20(22,23)16-10-13(6-8-15(16)14-4-2-1-3-5-14)7-9-19(26)24-17-11-27-12-18(17)25/h1-6,8,10,17-18,25H,11-12H2,(H,24,26)/t17-,18-/m0/s1.
What are the key properties of N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynamide?
N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynamide has a molecular weight of 375.35 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynamide is sourced from PubChem (CID 170672232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).