4-[6-methoxy-5-[2-[(5S)-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-5-yl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]-3,5-dimethylbenzoic acid

C34H27F6N3O4S — CID 145232900

IUPAC4-[6-methoxy-5-[2-[(5S)-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-5-yl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]-3,5-dimethylbenzoic acid
SMILESCOc1ncc(-c2c(C)cc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CCC2C(c3ccnc(C(F)(F)F)c3)SC(=O)N21
InChIInChI=1S/C34H27F6N3O4S/c1-16-10-19(31(44)45)11-17(2)28(16)20-12-24(30(47-3)42-15-20)22-5-4-21(33(35,36)37)14-23(22)25-6-7-26-29(48-32(46)43(25)26)18-8-9-41-27(13-18)34(38,39)40/h4-5,8-15,25-26,29H,6-7H2,1-3H3,(H,44,45)/t25-,26?,29?/m0/s1
InChIKeyNMEFOFOOMUINIU-OIOREYSGSA-N
MW687.66 g/mol
LogP9.29
Rot. Bonds6

About 4-[6-methoxy-5-[2-[(5S)-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-5-yl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]-3,5-dimethylbenzoic acid

4-[6-methoxy-5-[2-[(5S)-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-5-yl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]-3,5-dimethylbenzoic acid (PubChem CID 145232900) has the molecular formula C34H27F6N3O4S and a molecular weight of 687.66 g/mol. Its IUPAC name is 4-[6-methoxy-5-[2-[(5S)-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-5-yl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[6-methoxy-5-[2-[(5S)-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-5-yl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]-3,5-dimethylbenzoic acid
PubChem CID145232900
Molecular FormulaC34H27F6N3O4S
Molecular Weight687.66 g/mol
Exact Mass687.16
IUPAC Name4-[6-methoxy-5-[2-[(5S)-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-5-yl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]-3,5-dimethylbenzoic acid
SMILESCOc1ncc(-c2c(C)cc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CCC2C(c3ccnc(C(F)(F)F)c3)SC(=O)N21
InChIInChI=1S/C34H27F6N3O4S/c1-16-10-19(31(44)45)11-17(2)28(16)20-12-24(30(47-3)42-15-20)22-5-4-21(33(35,36)37)14-23(22)25-6-7-26-29(48-32(46)43(25)26)18-8-9-41-27(13-18)34(38,39)40/h4-5,8-15,25-26,29H,6-7H2,1-3H3,(H,44,45)/t25-,26?,29?/m0/s1
InChIKeyNMEFOFOOMUINIU-OIOREYSGSA-N
XLogP9.29
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.66
LogP ≤ 59.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[6-methoxy-5-[2-[(5S)-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-5-yl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]-3,5-dimethylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-methoxy-5-[2-[(5S)-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-5-yl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]-3,5-dimethylbenzoic acid?
The IUPAC name of 4-[6-methoxy-5-[2-[(5S)-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-5-yl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]-3,5-dimethylbenzoic acid (CID 145232900) is 4-[6-methoxy-5-[2-[(5S)-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-5-yl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]-3,5-dimethylbenzoic acid.
What is the SMILES notation for 4-[6-methoxy-5-[2-[(5S)-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-5-yl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]-3,5-dimethylbenzoic acid?
The canonical SMILES for 4-[6-methoxy-5-[2-[(5S)-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-5-yl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]-3,5-dimethylbenzoic acid is COc1ncc(-c2c(C)cc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CCC2C(c3ccnc(C(F)(F)F)c3)SC(=O)N21.
What is the InChIKey of 4-[6-methoxy-5-[2-[(5S)-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-5-yl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]-3,5-dimethylbenzoic acid?
The InChIKey is NMEFOFOOMUINIU-OIOREYSGSA-N. The full InChI is InChI=1S/C34H27F6N3O4S/c1-16-10-19(31(44)45)11-17(2)28(16)20-12-24(30(47-3)42-15-20)22-5-4-21(33(35,36)37)14-23(22)25-6-7-26-29(48-32(46)43(25)26)18-8-9-41-27(13-18)34(38,39)40/h4-5,8-15,25-26,29H,6-7H2,1-3H3,(H,44,45)/t25-,26?,29?/m0/s1.
What are the key properties of 4-[6-methoxy-5-[2-[(5S)-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-5-yl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]-3,5-dimethylbenzoic acid?
4-[6-methoxy-5-[2-[(5S)-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-5-yl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]-3,5-dimethylbenzoic acid has a molecular weight of 687.66 g/mol, XLogP of 9.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methoxy-5-[2-[(5S)-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-5-yl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 145232900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).