4-fluoro-N-[(1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide

C33H25F10NO3 — CID 58897969

IUPAC4-fluoro-N-[(1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide
SMILESCC(C)Oc1ccc([C@@](Cc2ccccc2)(NC(=O)c2ccc(F)c(C(F)(F)F)c2)c2cc(F)cc(OC(F)(F)C(F)F)c2)cc1F
InChIInChI=1S/C33H25F10NO3/c1-18(2)46-28-11-9-21(15-27(28)36)31(17-19-6-4-3-5-7-19,22-13-23(34)16-24(14-22)47-33(42,43)30(37)38)44-29(45)20-8-10-26(35)25(12-20)32(39,40)41/h3-16,18,30H,17H2,1-2H3,(H,44,45)/t31-/m1/s1
InChIKeyCWCUPLIVZATWKR-WJOKGBTCSA-N
MW673.55 g/mol
LogP9.06
Rot. Bonds11

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

4-fluoro-N-[(1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide (PubChem CID 58897969) has the molecular formula C33H25F10NO3 and a molecular weight of 673.55 g/mol. Its IUPAC name is 4-fluoro-N-[(1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide
PubChem CID58897969
Molecular FormulaC33H25F10NO3
Molecular Weight673.55 g/mol
Exact Mass673.17
IUPAC Name4-fluoro-N-[(1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide
SMILESCC(C)Oc1ccc([C@@](Cc2ccccc2)(NC(=O)c2ccc(F)c(C(F)(F)F)c2)c2cc(F)cc(OC(F)(F)C(F)F)c2)cc1F
InChIInChI=1S/C33H25F10NO3/c1-18(2)46-28-11-9-21(15-27(28)36)31(17-19-6-4-3-5-7-19,22-13-23(34)16-24(14-22)47-33(42,43)30(37)38)44-29(45)20-8-10-26(35)25(12-20)32(39,40)41/h3-16,18,30H,17H2,1-2H3,(H,44,45)/t31-/m1/s1
InChIKeyCWCUPLIVZATWKR-WJOKGBTCSA-N
XLogP9.06
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.55
LogP ≤ 59.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-fluoro-N-[(1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide (CID 58897969) is 4-fluoro-N-[(1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-fluoro-N-[(1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-fluoro-N-[(1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide is CC(C)Oc1ccc([C@@](Cc2ccccc2)(NC(=O)c2ccc(F)c(C(F)(F)F)c2)c2cc(F)cc(OC(F)(F)C(F)F)c2)cc1F.
What is the InChIKey of 4-fluoro-N-[(1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is CWCUPLIVZATWKR-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H25F10NO3/c1-18(2)46-28-11-9-21(15-27(28)36)31(17-19-6-4-3-5-7-19,22-13-23(34)16-24(14-22)47-33(42,43)30(37)38)44-29(45)20-8-10-26(35)25(12-20)32(39,40)41/h3-16,18,30H,17H2,1-2H3,(H,44,45)/t31-/m1/s1.
What are the key properties of 4-fluoro-N-[(1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide?
4-fluoro-N-[(1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 673.55 g/mol, XLogP of 9.06, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(1R)-1-(3-fluoro-4-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58897969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).