4-[5-[2-[(5S,9R)-9-[3-fluoro-5-(trifluoromethyl)phenyl]-7-oxo-8-oxa-6-azatricyclo[4.3.0.01,3]nonan-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid

C35H25F7N2O5 — CID 162545789

IUPAC4-[5-[2-[(5S,9R)-9-[3-fluoro-5-(trifluoromethyl)phenyl]-7-oxo-8-oxa-6-azatricyclo[4.3.0.01,3]nonan-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
SMILESCOc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC2CC23[C@@H](c2cc(F)cc(C(F)(F)F)c2)OC(=O)N13
InChIInChI=1S/C35H25F7N2O5/c1-16-7-17(31(45)46)3-5-24(16)19-10-27(30(48-2)43-15-19)25-6-4-20(34(37,38)39)12-26(25)28-13-22-14-33(22)29(49-32(47)44(28)33)18-8-21(35(40,41)42)11-23(36)9-18/h3-12,15,22,28-29H,13-14H2,1-2H3,(H,45,46)/t22?,28-,29+,33?/m0/s1
InChIKeyXZUTVUOQUKOVPX-DPCBSQLBSA-N
MW686.58 g/mol
LogP9.00
Rot. Bonds6

About 4-[5-[2-[(5S,9R)-9-[3-fluoro-5-(trifluoromethyl)phenyl]-7-oxo-8-oxa-6-azatricyclo[4.3.0.01,3]nonan-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid

4-[5-[2-[(5S,9R)-9-[3-fluoro-5-(trifluoromethyl)phenyl]-7-oxo-8-oxa-6-azatricyclo[4.3.0.01,3]nonan-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid (PubChem CID 162545789) has the molecular formula C35H25F7N2O5 and a molecular weight of 686.58 g/mol. Its IUPAC name is 4-[5-[2-[(5S,9R)-9-[3-fluoro-5-(trifluoromethyl)phenyl]-7-oxo-8-oxa-6-azatricyclo[4.3.0.01,3]nonan-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-[2-[(5S,9R)-9-[3-fluoro-5-(trifluoromethyl)phenyl]-7-oxo-8-oxa-6-azatricyclo[4.3.0.01,3]nonan-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
PubChem CID162545789
Molecular FormulaC35H25F7N2O5
Molecular Weight686.58 g/mol
Exact Mass686.17
IUPAC Name4-[5-[2-[(5S,9R)-9-[3-fluoro-5-(trifluoromethyl)phenyl]-7-oxo-8-oxa-6-azatricyclo[4.3.0.01,3]nonan-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
SMILESCOc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC2CC23[C@@H](c2cc(F)cc(C(F)(F)F)c2)OC(=O)N13
InChIInChI=1S/C35H25F7N2O5/c1-16-7-17(31(45)46)3-5-24(16)19-10-27(30(48-2)43-15-19)25-6-4-20(34(37,38)39)12-26(25)28-13-22-14-33(22)29(49-32(47)44(28)33)18-8-21(35(40,41)42)11-23(36)9-18/h3-12,15,22,28-29H,13-14H2,1-2H3,(H,45,46)/t22?,28-,29+,33?/m0/s1
InChIKeyXZUTVUOQUKOVPX-DPCBSQLBSA-N
XLogP9.00
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.58
LogP ≤ 59.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[5-[2-[(5S,9R)-9-[3-fluoro-5-(trifluoromethyl)phenyl]-7-oxo-8-oxa-6-azatricyclo[4.3.0.01,3]nonan-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid with MolForge

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Related Compounds

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-[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
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-[[(5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
CID 130180355
4-[5-[6-(3,3-difluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
CID 118028866
4-[5-[6-(3-fluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
CID 118028868
(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 71526722
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
4-[3-[4-[[(7R)-7-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-yl]methyl]-2-(3-methylazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 130277938
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
3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole;4-[6-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-3-methylbenzoic acid
CID 144869756

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[(5S,9R)-9-[3-fluoro-5-(trifluoromethyl)phenyl]-7-oxo-8-oxa-6-azatricyclo[4.3.0.01,3]nonan-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
The IUPAC name of 4-[5-[2-[(5S,9R)-9-[3-fluoro-5-(trifluoromethyl)phenyl]-7-oxo-8-oxa-6-azatricyclo[4.3.0.01,3]nonan-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid (CID 162545789) is 4-[5-[2-[(5S,9R)-9-[3-fluoro-5-(trifluoromethyl)phenyl]-7-oxo-8-oxa-6-azatricyclo[4.3.0.01,3]nonan-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[5-[2-[(5S,9R)-9-[3-fluoro-5-(trifluoromethyl)phenyl]-7-oxo-8-oxa-6-azatricyclo[4.3.0.01,3]nonan-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[5-[2-[(5S,9R)-9-[3-fluoro-5-(trifluoromethyl)phenyl]-7-oxo-8-oxa-6-azatricyclo[4.3.0.01,3]nonan-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid is COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC2CC23[C@@H](c2cc(F)cc(C(F)(F)F)c2)OC(=O)N13.
What is the InChIKey of 4-[5-[2-[(5S,9R)-9-[3-fluoro-5-(trifluoromethyl)phenyl]-7-oxo-8-oxa-6-azatricyclo[4.3.0.01,3]nonan-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
The InChIKey is XZUTVUOQUKOVPX-DPCBSQLBSA-N. The full InChI is InChI=1S/C35H25F7N2O5/c1-16-7-17(31(45)46)3-5-24(16)19-10-27(30(48-2)43-15-19)25-6-4-20(34(37,38)39)12-26(25)28-13-22-14-33(22)29(49-32(47)44(28)33)18-8-21(35(40,41)42)11-23(36)9-18/h3-12,15,22,28-29H,13-14H2,1-2H3,(H,45,46)/t22?,28-,29+,33?/m0/s1.
What are the key properties of 4-[5-[2-[(5S,9R)-9-[3-fluoro-5-(trifluoromethyl)phenyl]-7-oxo-8-oxa-6-azatricyclo[4.3.0.01,3]nonan-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
4-[5-[2-[(5S,9R)-9-[3-fluoro-5-(trifluoromethyl)phenyl]-7-oxo-8-oxa-6-azatricyclo[4.3.0.01,3]nonan-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid has a molecular weight of 686.58 g/mol, XLogP of 9.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[(5S,9R)-9-[3-fluoro-5-(trifluoromethyl)phenyl]-7-oxo-8-oxa-6-azatricyclo[4.3.0.01,3]nonan-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid is sourced from PubChem (CID 162545789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).