3-[4-[3-(difluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-yn-1-one

C21H16F5NO3 — CID 174192585

IUPAC3-[4-[3-(difluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-yn-1-one
SMILESO=C(C#Cc1ccc(-c2cccc(OC(F)F)c2)c(C(F)(F)F)c1)N1CC[C@H](O)C1
InChIInChI=1S/C21H16F5NO3/c22-20(23)30-16-3-1-2-14(11-16)17-6-4-13(10-18(17)21(24,25)26)5-7-19(29)27-9-8-15(28)12-27/h1-4,6,10-11,15,20,28H,8-9,12H2/t15-/m0/s1
InChIKeyVGHGTPGVDNYADD-HNNXBMFYSA-N
MW425.35 g/mol
LogP3.92
Rot. Bonds3

About 3-[4-[3-(difluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-yn-1-one

3-[4-[3-(difluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-yn-1-one (PubChem CID 174192585) has the molecular formula C21H16F5NO3 and a molecular weight of 425.35 g/mol. Its IUPAC name is 3-[4-[3-(difluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name3-[4-[3-(difluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-yn-1-one
PubChem CID174192585
Molecular FormulaC21H16F5NO3
Molecular Weight425.35 g/mol
Exact Mass425.11
IUPAC Name3-[4-[3-(difluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-yn-1-one
SMILESO=C(C#Cc1ccc(-c2cccc(OC(F)F)c2)c(C(F)(F)F)c1)N1CC[C@H](O)C1
InChIInChI=1S/C21H16F5NO3/c22-20(23)30-16-3-1-2-14(11-16)17-6-4-13(10-18(17)21(24,25)26)5-7-19(29)27-9-8-15(28)12-27/h1-4,6,10-11,15,20,28H,8-9,12H2/t15-/m0/s1
InChIKeyVGHGTPGVDNYADD-HNNXBMFYSA-N
XLogP3.92
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.35
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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]-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-yn-1-one?
The IUPAC name of 3-[4-[3-(difluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-yn-1-one (CID 174192585) is 3-[4-[3-(difluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-yn-1-one.
What is the SMILES notation for 3-[4-[3-(difluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-yn-1-one?
The canonical SMILES for 3-[4-[3-(difluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-yn-1-one is O=C(C#Cc1ccc(-c2cccc(OC(F)F)c2)c(C(F)(F)F)c1)N1CC[C@H](O)C1.
What is the InChIKey of 3-[4-[3-(difluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-yn-1-one?
The InChIKey is VGHGTPGVDNYADD-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H16F5NO3/c22-20(23)30-16-3-1-2-14(11-16)17-6-4-13(10-18(17)21(24,25)26)5-7-19(29)27-9-8-15(28)12-27/h1-4,6,10-11,15,20,28H,8-9,12H2/t15-/m0/s1.
What are the key properties of 3-[4-[3-(difluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-yn-1-one?
3-[4-[3-(difluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-yn-1-one has a molecular weight of 425.35 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(difluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-yn-1-one is sourced from PubChem (CID 174192585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).