2-[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3,3-bis(trifluoromethyl)oxirane-2-carboxamide

C30H23F12NO4 — CID 140553229

IUPAC2-[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3,3-bis(trifluoromethyl)oxirane-2-carboxamide
SMILESCC(C)Oc1cc([C@](Cc2ccccc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)C2(C(N)=O)OC2(C(F)(F)F)C(F)(F)F)ccc1F
InChIInChI=1S/C30H23F12NO4/c1-15(2)45-22-12-17(8-9-21(22)32)25(14-16-6-4-3-5-7-16,18-10-19(31)13-20(11-18)46-27(35,36)23(33)34)26(24(43)44)28(47-26,29(37,38)39)30(40,41)42/h3-13,15,23H,14H2,1-2H3,(H2,43,44)/t25-,26?/m1/s1
InChIKeyRIVKTOIHVQLIRT-DCWQJPKNSA-N
MW689.49 g/mol
LogP7.64
Rot. Bonds11

About 2-[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3,3-bis(trifluoromethyl)oxirane-2-carboxamide

2-[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3,3-bis(trifluoromethyl)oxirane-2-carboxamide (PubChem CID 140553229) has the molecular formula C30H23F12NO4 and a molecular weight of 689.49 g/mol. Its IUPAC name is 2-[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3,3-bis(trifluoromethyl)oxirane-2-carboxamide.

Molecular Properties

Compound Name2-[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3,3-bis(trifluoromethyl)oxirane-2-carboxamide
PubChem CID140553229
Molecular FormulaC30H23F12NO4
Molecular Weight689.49 g/mol
Exact Mass689.14
IUPAC Name2-[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3,3-bis(trifluoromethyl)oxirane-2-carboxamide
SMILESCC(C)Oc1cc([C@](Cc2ccccc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)C2(C(N)=O)OC2(C(F)(F)F)C(F)(F)F)ccc1F
InChIInChI=1S/C30H23F12NO4/c1-15(2)45-22-12-17(8-9-21(22)32)25(14-16-6-4-3-5-7-16,18-10-19(31)13-20(11-18)46-27(35,36)23(33)34)26(24(43)44)28(47-26,29(37,38)39)30(40,41)42/h3-13,15,23H,14H2,1-2H3,(H2,43,44)/t25-,26?/m1/s1
InChIKeyRIVKTOIHVQLIRT-DCWQJPKNSA-N
XLogP7.64
TPSA74.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.49
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3,3-bis(trifluoromethyl)oxirane-2-carboxamide?
The IUPAC name of 2-[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3,3-bis(trifluoromethyl)oxirane-2-carboxamide (CID 140553229) is 2-[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3,3-bis(trifluoromethyl)oxirane-2-carboxamide.
What is the SMILES notation for 2-[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3,3-bis(trifluoromethyl)oxirane-2-carboxamide?
The canonical SMILES for 2-[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3,3-bis(trifluoromethyl)oxirane-2-carboxamide is CC(C)Oc1cc([C@](Cc2ccccc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)C2(C(N)=O)OC2(C(F)(F)F)C(F)(F)F)ccc1F.
What is the InChIKey of 2-[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3,3-bis(trifluoromethyl)oxirane-2-carboxamide?
The InChIKey is RIVKTOIHVQLIRT-DCWQJPKNSA-N. The full InChI is InChI=1S/C30H23F12NO4/c1-15(2)45-22-12-17(8-9-21(22)32)25(14-16-6-4-3-5-7-16,18-10-19(31)13-20(11-18)46-27(35,36)23(33)34)26(24(43)44)28(47-26,29(37,38)39)30(40,41)42/h3-13,15,23H,14H2,1-2H3,(H2,43,44)/t25-,26?/m1/s1.
What are the key properties of 2-[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3,3-bis(trifluoromethyl)oxirane-2-carboxamide?
2-[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3,3-bis(trifluoromethyl)oxirane-2-carboxamide has a molecular weight of 689.49 g/mol, XLogP of 7.64, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3,3-bis(trifluoromethyl)oxirane-2-carboxamide is sourced from PubChem (CID 140553229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).