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

C35H28F6N2O3S — CID 157160653

IUPAC(1R,5S,7aS)-5-[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-(trifluoromethyl)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(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3ccnc(C(F)(F)F)c3)SC(=O)N12
InChIInChI=1S/C35H28F6N2O3S/c1-18-14-20(19(2)44)4-7-24(18)21-5-11-30(46-3)27(15-21)25-8-6-23(34(36,37)38)17-26(25)28-9-10-29-32(47-33(45)43(28)29)22-12-13-42-31(16-22)35(39,40)41/h4-8,11-17,28-29,32H,9-10H2,1-3H3/t28-,29-,32+/m0/s1
InChIKeyWKOHNKYJUYDLIS-LYVYPOQBSA-N
MW670.68 g/mol
LogP10.09
Rot. Bonds6

About (1R,5S,7aS)-5-[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-(trifluoromethyl)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-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one (PubChem CID 157160653) has the molecular formula C35H28F6N2O3S and a molecular weight of 670.68 g/mol. Its IUPAC name is (1R,5S,7aS)-5-[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-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(1R,5S,7aS)-5-[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one
PubChem CID157160653
Molecular FormulaC35H28F6N2O3S
Molecular Weight670.68 g/mol
Exact Mass670.17
IUPAC Name(1R,5S,7aS)-5-[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-(trifluoromethyl)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(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3ccnc(C(F)(F)F)c3)SC(=O)N12
InChIInChI=1S/C35H28F6N2O3S/c1-18-14-20(19(2)44)4-7-24(18)21-5-11-30(46-3)27(15-21)25-8-6-23(34(36,37)38)17-26(25)28-9-10-29-32(47-33(45)43(28)29)22-12-13-42-31(16-22)35(39,40)41/h4-8,11-17,28-29,32H,9-10H2,1-3H3/t28-,29-,32+/m0/s1
InChIKeyWKOHNKYJUYDLIS-LYVYPOQBSA-N
XLogP10.09
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.68
LogP ≤ 510.09
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-(trifluoromethyl)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

(1R,5S,7aS)-5-[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one
CID 121443152
4-[3-[2-[(3R,3aS,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-1,1-dihydroxy-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2,5]thiadiazol-6-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 137369945
4-[5-[2-[1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
CID 123369438
4-[5-[2-[(1R,5S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
CID 137382932
4-[5-[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-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
CID 71526553
1-[4-[3-[4-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylphenyl]ethanone
CID 130262764
4-[3-[4-[(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 118189792
4-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid;N-methylmethanamine
CID 142535512
1-[4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]ethanone
CID 102755531
4-[5-[2-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
CID 123824466
4-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 25009873
1-[4-(3-chloro-4-methoxyphenyl)-3-methylphenyl]ethanone
CID 24996134

Frequently Asked Questions

What is the IUPAC name of (1R,5S,7aS)-5-[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-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 (1R,5S,7aS)-5-[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one (CID 157160653) is (1R,5S,7aS)-5-[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-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 (1R,5S,7aS)-5-[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-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 (1R,5S,7aS)-5-[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-(trifluoromethyl)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(F)(F)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-(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 WKOHNKYJUYDLIS-LYVYPOQBSA-N. The full InChI is InChI=1S/C35H28F6N2O3S/c1-18-14-20(19(2)44)4-7-24(18)21-5-11-30(46-3)27(15-21)25-8-6-23(34(36,37)38)17-26(25)28-9-10-29-32(47-33(45)43(28)29)22-12-13-42-31(16-22)35(39,40)41/h4-8,11-17,28-29,32H,9-10H2,1-3H3/t28-,29-,32+/m0/s1.
What are the key properties of (1R,5S,7aS)-5-[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-(trifluoromethyl)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-(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 670.68 g/mol, XLogP of 10.09, 6 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-(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 157160653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).