4-[5-[2-[(R)-[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1,2-oxazol-3-yl]-hydroxymethyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid

C34H25F9N2O5 — CID 118189800

IUPAC4-[5-[2-[(R)-[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1,2-oxazol-3-yl]-hydroxymethyl]-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](O)C1=NO[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1C
InChIInChI=1S/C34H25F9N2O5/c1-15-8-17(31(47)48)4-6-23(15)19-11-26(30(49-3)44-14-19)24-7-5-20(32(35,36)37)13-25(24)28(46)27-16(2)29(50-45-27)18-9-21(33(38,39)40)12-22(10-18)34(41,42)43/h4-14,16,28-29,46H,1-3H3,(H,47,48)/t16-,28+,29+/m0/s1
InChIKeyZMNCCKUUXFDQGS-VKTKXJHJSA-N
MW712.56 g/mol
LogP9.28
Rot. Bonds7

About 4-[5-[2-[(R)-[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1,2-oxazol-3-yl]-hydroxymethyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid

4-[5-[2-[(R)-[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1,2-oxazol-3-yl]-hydroxymethyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid (PubChem CID 118189800) has the molecular formula C34H25F9N2O5 and a molecular weight of 712.56 g/mol. Its IUPAC name is 4-[5-[2-[(R)-[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1,2-oxazol-3-yl]-hydroxymethyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-[2-[(R)-[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1,2-oxazol-3-yl]-hydroxymethyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
PubChem CID118189800
Molecular FormulaC34H25F9N2O5
Molecular Weight712.56 g/mol
Exact Mass712.16
IUPAC Name4-[5-[2-[(R)-[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1,2-oxazol-3-yl]-hydroxymethyl]-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](O)C1=NO[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1C
InChIInChI=1S/C34H25F9N2O5/c1-15-8-17(31(47)48)4-6-23(15)19-11-26(30(49-3)44-14-19)24-7-5-20(32(35,36)37)13-25(24)28(46)27-16(2)29(50-45-27)18-9-21(33(38,39)40)12-22(10-18)34(41,42)43/h4-14,16,28-29,46H,1-3H3,(H,47,48)/t16-,28+,29+/m0/s1
InChIKeyZMNCCKUUXFDQGS-VKTKXJHJSA-N
XLogP9.28
TPSA101.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.56
LogP ≤ 59.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[5-[2-[(R)-[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1,2-oxazol-3-yl]-hydroxymethyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[(R)-[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1,2-oxazol-3-yl]-hydroxymethyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
The IUPAC name of 4-[5-[2-[(R)-[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1,2-oxazol-3-yl]-hydroxymethyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid (CID 118189800) is 4-[5-[2-[(R)-[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1,2-oxazol-3-yl]-hydroxymethyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[5-[2-[(R)-[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1,2-oxazol-3-yl]-hydroxymethyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[5-[2-[(R)-[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1,2-oxazol-3-yl]-hydroxymethyl]-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](O)C1=NO[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1C.
What is the InChIKey of 4-[5-[2-[(R)-[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1,2-oxazol-3-yl]-hydroxymethyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
The InChIKey is ZMNCCKUUXFDQGS-VKTKXJHJSA-N. The full InChI is InChI=1S/C34H25F9N2O5/c1-15-8-17(31(47)48)4-6-23(15)19-11-26(30(49-3)44-14-19)24-7-5-20(32(35,36)37)13-25(24)28(46)27-16(2)29(50-45-27)18-9-21(33(38,39)40)12-22(10-18)34(41,42)43/h4-14,16,28-29,46H,1-3H3,(H,47,48)/t16-,28+,29+/m0/s1.
What are the key properties of 4-[5-[2-[(R)-[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1,2-oxazol-3-yl]-hydroxymethyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
4-[5-[2-[(R)-[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1,2-oxazol-3-yl]-hydroxymethyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid has a molecular weight of 712.56 g/mol, XLogP of 9.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[(R)-[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1,2-oxazol-3-yl]-hydroxymethyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid is sourced from PubChem (CID 118189800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).