(1R,5S,7aS)-5-[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-(2-fluoropropan-2-yl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one

C37H34F4N2O3S — CID 145232889

IUPAC(1R,5S,7aS)-5-[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-(2-fluoropropan-2-yl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one
SMILESCOc1ccc(-c2ccc(C(C)=O)cc2C)cc1-c1ccc(C(C)(C)F)cc1[C@@H]1CC[C@H]2[C@@H](c3ccnc(C(F)(F)F)c3)SC(=O)N12
InChIInChI=1S/C37H34F4N2O3S/c1-20-16-22(21(2)44)6-9-26(20)23-7-13-32(46-5)29(17-23)27-10-8-25(36(3,4)38)19-28(27)30-11-12-31-34(47-35(45)43(30)31)24-14-15-42-33(18-24)37(39,40)41/h6-10,13-19,30-31,34H,11-12H2,1-5H3/t30-,31-,34+/m0/s1
InChIKeyJMAXJEGPZHFNEN-ODTVBPJYSA-N
MW662.75 g/mol
LogP10.27
Rot. Bonds7

About (1R,5S,7aS)-5-[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-(2-fluoropropan-2-yl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one

(1R,5S,7aS)-5-[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-(2-fluoropropan-2-yl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one (PubChem CID 145232889) has the molecular formula C37H34F4N2O3S and a molecular weight of 662.75 g/mol. Its IUPAC name is (1R,5S,7aS)-5-[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-(2-fluoropropan-2-yl)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(1R,5S,7aS)-5-[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-(2-fluoropropan-2-yl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one
PubChem CID145232889
Molecular FormulaC37H34F4N2O3S
Molecular Weight662.75 g/mol
Exact Mass662.22
IUPAC Name(1R,5S,7aS)-5-[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-(2-fluoropropan-2-yl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one
SMILESCOc1ccc(-c2ccc(C(C)=O)cc2C)cc1-c1ccc(C(C)(C)F)cc1[C@@H]1CC[C@H]2[C@@H](c3ccnc(C(F)(F)F)c3)SC(=O)N12
InChIInChI=1S/C37H34F4N2O3S/c1-20-16-22(21(2)44)6-9-26(20)23-7-13-32(46-5)29(17-23)27-10-8-25(36(3,4)38)19-28(27)30-11-12-31-34(47-35(45)43(30)31)24-14-15-42-33(18-24)37(39,40)41/h6-10,13-19,30-31,34H,11-12H2,1-5H3/t30-,31-,34+/m0/s1
InChIKeyJMAXJEGPZHFNEN-ODTVBPJYSA-N
XLogP10.27
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.75
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,5S,7aS)-5-[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-(2-fluoropropan-2-yl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one with MolForge

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Related Compounds

4-[3-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 71526466
4-[3-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)pyridin-2-yl]-4-methoxyphenyl]-3,5-dimethylbenzoic acid
CID 89531307
4-[3-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-5-yl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 117850083
4-[5-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-cyclopropyl-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid
CID 164613042
4-[3-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 164618157
4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 164619706
4-[5-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(trifluoromethyl)pyridin-3-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid
CID 71526107
5-[3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-fluorophenyl]-4-methoxyphenyl]-4-methylpyridine-2-carboxylic acid
CID 71525834
methyl 4'-methoxy-2-methyl-2''-{[(4S,5R)-4-methyl-2-oxo-5-pyridin-4-yl-1,3-oxazolidin-3-yl]methyl}-4''-(trifluoromethyl)-1,1':3',1''-terphenyl-4-carboxylate
CID 25009503
methyl 4'-methoxy-2-methyl-2''-{[(4S,5R)-4-methyl-5-(2-methylpyridin-4-yl)-2-oxo-1,3-oxazolidin-3-yl]methyl}-4''-(trifluoromethyl)-1,1':3',1''-terphenyl-4-carboxylate
CID 25010058
4'-methoxy-2-methyl-2''-{[(4S,5R)-4-methyl-5-(2-methylpyridin-4-yl)-2-oxo-1,3-oxazolidin-3-yl]-methyl}-4''-(trifluoromethyl)-1,1':3',1''-terphenyl-4-carboxylic acid
CID 25010059
4'-methoxy-2-methyl-2''-{[(4S,5R)-4-methyl-5-(2-methylpyridin-4-yl)-2-oxo-1,3-oxazolidin-3-yl]methyl}-4''-(trifluoromethyl)-1,1':3',1''-terphenyl-4-carboxamide
CID 25010232

Frequently Asked Questions

What is the IUPAC name of (1R,5S,7aS)-5-[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-(2-fluoropropan-2-yl)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 (1R,5S,7aS)-5-[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-(2-fluoropropan-2-yl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one (CID 145232889) is (1R,5S,7aS)-5-[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-(2-fluoropropan-2-yl)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 (1R,5S,7aS)-5-[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-(2-fluoropropan-2-yl)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 (1R,5S,7aS)-5-[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-(2-fluoropropan-2-yl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one is COc1ccc(-c2ccc(C(C)=O)cc2C)cc1-c1ccc(C(C)(C)F)cc1[C@@H]1CC[C@H]2[C@@H](c3ccnc(C(F)(F)F)c3)SC(=O)N12.
What is the InChIKey of (1R,5S,7aS)-5-[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-(2-fluoropropan-2-yl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one?
The InChIKey is JMAXJEGPZHFNEN-ODTVBPJYSA-N. The full InChI is InChI=1S/C37H34F4N2O3S/c1-20-16-22(21(2)44)6-9-26(20)23-7-13-32(46-5)29(17-23)27-10-8-25(36(3,4)38)19-28(27)30-11-12-31-34(47-35(45)43(30)31)24-14-15-42-33(18-24)37(39,40)41/h6-10,13-19,30-31,34H,11-12H2,1-5H3/t30-,31-,34+/m0/s1.
What are the key properties of (1R,5S,7aS)-5-[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-(2-fluoropropan-2-yl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one?
(1R,5S,7aS)-5-[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-(2-fluoropropan-2-yl)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 662.75 g/mol, XLogP of 10.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7aS)-5-[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-(2-fluoropropan-2-yl)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 145232889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).