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

C35H29F9N2O5S — CID 137369945

IUPAC4-[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
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)NS(O)(O)N12
InChIInChI=1S/C35H29F9N2O5S/c1-17-11-19(32(47)48)3-6-24(17)18-4-10-30(51-2)27(14-18)25-7-5-21(33(36,37)38)16-26(25)28-8-9-29-31(45-52(49,50)46(28)29)20-12-22(34(39,40)41)15-23(13-20)35(42,43)44/h3-7,10-16,28-29,31,45,49-50H,8-9H2,1-2H3,(H,47,48)/t28-,29-,31+/m0/s1
InChIKeyFSWPRLLIIKEUHB-GSBZAIBZSA-N
MW760.67 g/mol
LogP10.52
Rot. Bonds6

About 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

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 (PubChem CID 137369945) has the molecular formula C35H29F9N2O5S and a molecular weight of 760.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID137369945
Molecular FormulaC35H29F9N2O5S
Molecular Weight760.67 g/mol
Exact Mass760.17
IUPAC Name4-[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
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)NS(O)(O)N12
InChIInChI=1S/C35H29F9N2O5S/c1-17-11-19(32(47)48)3-6-24(17)18-4-10-30(51-2)27(14-18)25-7-5-21(33(36,37)38)16-26(25)28-8-9-29-31(45-52(49,50)46(28)29)20-12-22(34(39,40)41)15-23(13-20)35(42,43)44/h3-7,10-16,28-29,31,45,49-50H,8-9H2,1-2H3,(H,47,48)/t28-,29-,31+/m0/s1
InChIKeyFSWPRLLIIKEUHB-GSBZAIBZSA-N
XLogP10.52
TPSA102.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.67
LogP ≤ 510.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)NS(O)(O)N12.
What is the InChIKey of 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?
The InChIKey is FSWPRLLIIKEUHB-GSBZAIBZSA-N. The full InChI is InChI=1S/C35H29F9N2O5S/c1-17-11-19(32(47)48)3-6-24(17)18-4-10-30(51-2)27(14-18)25-7-5-21(33(36,37)38)16-26(25)28-8-9-29-31(45-52(49,50)46(28)29)20-12-22(34(39,40)41)15-23(13-20)35(42,43)44/h3-7,10-16,28-29,31,45,49-50H,8-9H2,1-2H3,(H,47,48)/t28-,29-,31+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 760.67 g/mol, XLogP of 10.52, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137369945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).