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

C21H16F5NO4 — CID 170672314

IUPAC3-[4-[3-(difluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]-N-[(3S,4R)-4-hydroxyoxolan-3-yl]prop-2-ynamide
SMILESO=C(C#Cc1ccc(-c2cccc(OC(F)F)c2)c(C(F)(F)F)c1)N[C@H]1COC[C@@H]1O
InChIInChI=1S/C21H16F5NO4/c22-20(23)31-14-3-1-2-13(9-14)15-6-4-12(8-16(15)21(24,25)26)5-7-19(29)27-17-10-30-11-18(17)28/h1-4,6,8-9,17-18,20,28H,10-11H2,(H,27,29)/t17-,18-/m0/s1
InChIKeyTZHSZVIRJGFBCS-ROUUACIJSA-N
MW441.35 g/mol
LogP3.20
Rot. Bonds4

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

3-[4-[3-(difluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]-N-[(3S,4R)-4-hydroxyoxolan-3-yl]prop-2-ynamide (PubChem CID 170672314) has the molecular formula C21H16F5NO4 and a molecular weight of 441.35 g/mol. Its IUPAC name is 3-[4-[3-(difluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]-N-[(3S,4R)-4-hydroxyoxolan-3-yl]prop-2-ynamide.

Molecular Properties

Compound Name3-[4-[3-(difluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]-N-[(3S,4R)-4-hydroxyoxolan-3-yl]prop-2-ynamide
PubChem CID170672314
Molecular FormulaC21H16F5NO4
Molecular Weight441.35 g/mol
Exact Mass441.10
IUPAC Name3-[4-[3-(difluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]-N-[(3S,4R)-4-hydroxyoxolan-3-yl]prop-2-ynamide
SMILESO=C(C#Cc1ccc(-c2cccc(OC(F)F)c2)c(C(F)(F)F)c1)N[C@H]1COC[C@@H]1O
InChIInChI=1S/C21H16F5NO4/c22-20(23)31-14-3-1-2-13(9-14)15-6-4-12(8-16(15)21(24,25)26)5-7-19(29)27-17-10-30-11-18(17)28/h1-4,6,8-9,17-18,20,28H,10-11H2,(H,27,29)/t17-,18-/m0/s1
InChIKeyTZHSZVIRJGFBCS-ROUUACIJSA-N
XLogP3.20
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.35
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(difluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]-N-[(3S,4R)-4-hydroxyoxolan-3-yl]prop-2-ynamide?
The IUPAC name of 3-[4-[3-(difluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]-N-[(3S,4R)-4-hydroxyoxolan-3-yl]prop-2-ynamide (CID 170672314) is 3-[4-[3-(difluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]-N-[(3S,4R)-4-hydroxyoxolan-3-yl]prop-2-ynamide.
What is the SMILES notation for 3-[4-[3-(difluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]-N-[(3S,4R)-4-hydroxyoxolan-3-yl]prop-2-ynamide?
The canonical SMILES for 3-[4-[3-(difluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]-N-[(3S,4R)-4-hydroxyoxolan-3-yl]prop-2-ynamide is O=C(C#Cc1ccc(-c2cccc(OC(F)F)c2)c(C(F)(F)F)c1)N[C@H]1COC[C@@H]1O.
What is the InChIKey of 3-[4-[3-(difluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]-N-[(3S,4R)-4-hydroxyoxolan-3-yl]prop-2-ynamide?
The InChIKey is TZHSZVIRJGFBCS-ROUUACIJSA-N. The full InChI is InChI=1S/C21H16F5NO4/c22-20(23)31-14-3-1-2-13(9-14)15-6-4-12(8-16(15)21(24,25)26)5-7-19(29)27-17-10-30-11-18(17)28/h1-4,6,8-9,17-18,20,28H,10-11H2,(H,27,29)/t17-,18-/m0/s1.
What are the key properties of 3-[4-[3-(difluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]-N-[(3S,4R)-4-hydroxyoxolan-3-yl]prop-2-ynamide?
3-[4-[3-(difluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]-N-[(3S,4R)-4-hydroxyoxolan-3-yl]prop-2-ynamide has a molecular weight of 441.35 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(difluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]-N-[(3S,4R)-4-hydroxyoxolan-3-yl]prop-2-ynamide is sourced from PubChem (CID 170672314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).