(5S)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one

C29H25F7N2O2S — CID 145232893

IUPAC(5S)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one
SMILESCOc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CCC2C(c3ccnc(C(F)(F)F)c3)SC(=O)N21
InChIInChI=1S/C29H25F7N2O2S/c1-14(2)18-12-20(24(40-3)13-21(18)30)17-5-4-16(28(31,32)33)11-19(17)22-6-7-23-26(41-27(39)38(22)23)15-8-9-37-25(10-15)29(34,35)36/h4-5,8-14,22-23,26H,6-7H2,1-3H3/t22-,23?,26?/m0/s1
InChIKeyOCWSBNXIHVDDLA-MFNHVEPQSA-N
MW598.58 g/mol
LogP9.17
Rot. Bonds5

About (5S)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one

(5S)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one (PubChem CID 145232893) has the molecular formula C29H25F7N2O2S and a molecular weight of 598.58 g/mol. Its IUPAC name is (5S)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one.

Molecular Properties

Compound Name(5S)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one
PubChem CID145232893
Molecular FormulaC29H25F7N2O2S
Molecular Weight598.58 g/mol
Exact Mass598.15
IUPAC Name(5S)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one
SMILESCOc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CCC2C(c3ccnc(C(F)(F)F)c3)SC(=O)N21
InChIInChI=1S/C29H25F7N2O2S/c1-14(2)18-12-20(24(40-3)13-21(18)30)17-5-4-16(28(31,32)33)11-19(17)22-6-7-23-26(41-27(39)38(22)23)15-8-9-37-25(10-15)29(34,35)36/h4-5,8-14,22-23,26H,6-7H2,1-3H3/t22-,23?,26?/m0/s1
InChIKeyOCWSBNXIHVDDLA-MFNHVEPQSA-N
XLogP9.17
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.58
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one?
The IUPAC name of (5S)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one (CID 145232893) is (5S)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one.
What is the SMILES notation for (5S)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one?
The canonical SMILES for (5S)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one is COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CCC2C(c3ccnc(C(F)(F)F)c3)SC(=O)N21.
What is the InChIKey of (5S)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one?
The InChIKey is OCWSBNXIHVDDLA-MFNHVEPQSA-N. The full InChI is InChI=1S/C29H25F7N2O2S/c1-14(2)18-12-20(24(40-3)13-21(18)30)17-5-4-16(28(31,32)33)11-19(17)22-6-7-23-26(41-27(39)38(22)23)15-8-9-37-25(10-15)29(34,35)36/h4-5,8-14,22-23,26H,6-7H2,1-3H3/t22-,23?,26?/m0/s1.
What are the key properties of (5S)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one?
(5S)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one has a molecular weight of 598.58 g/mol, XLogP of 9.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one is sourced from PubChem (CID 145232893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).