4-[5-[2-[(3R,3aR,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid

C34H23F9N2O5 — CID 118189787

IUPAC4-[5-[2-[(3R,3aR,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-6-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]1OC[C@H]2C1=NO[C@H]2c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C34H23F9N2O5/c1-15-7-16(31(46)47)3-5-22(15)18-10-25(30(48-2)44-13-18)23-6-4-19(32(35,36)37)12-24(23)29-27-26(14-49-29)28(50-45-27)17-8-20(33(38,39)40)11-21(9-17)34(41,42)43/h3-13,26,28-29H,14H2,1-2H3,(H,46,47)/t26-,28-,29+/m0/s1
InChIKeyOZVOEIKSHAVGRQ-PIZZNKLWSA-N
MW710.55 g/mol
LogP9.30
Rot. Bonds6

About 4-[5-[2-[(3R,3aR,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid

4-[5-[2-[(3R,3aR,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid (PubChem CID 118189787) has the molecular formula C34H23F9N2O5 and a molecular weight of 710.55 g/mol. Its IUPAC name is 4-[5-[2-[(3R,3aR,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-[2-[(3R,3aR,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
PubChem CID118189787
Molecular FormulaC34H23F9N2O5
Molecular Weight710.55 g/mol
Exact Mass710.15
IUPAC Name4-[5-[2-[(3R,3aR,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-6-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]1OC[C@H]2C1=NO[C@H]2c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C34H23F9N2O5/c1-15-7-16(31(46)47)3-5-22(15)18-10-25(30(48-2)44-13-18)23-6-4-19(32(35,36)37)12-24(23)29-27-26(14-49-29)28(50-45-27)17-8-20(33(38,39)40)11-21(9-17)34(41,42)43/h3-13,26,28-29H,14H2,1-2H3,(H,46,47)/t26-,28-,29+/m0/s1
InChIKeyOZVOEIKSHAVGRQ-PIZZNKLWSA-N
XLogP9.30
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.55
LogP ≤ 59.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[5-[2-[(3R,3aR,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-6-yl]-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-[(3R,3aR,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
The IUPAC name of 4-[5-[2-[(3R,3aR,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid (CID 118189787) is 4-[5-[2-[(3R,3aR,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[5-[2-[(3R,3aR,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[5-[2-[(3R,3aR,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-6-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]1OC[C@H]2C1=NO[C@H]2c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[5-[2-[(3R,3aR,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
The InChIKey is OZVOEIKSHAVGRQ-PIZZNKLWSA-N. The full InChI is InChI=1S/C34H23F9N2O5/c1-15-7-16(31(46)47)3-5-22(15)18-10-25(30(48-2)44-13-18)23-6-4-19(32(35,36)37)12-24(23)29-27-26(14-49-29)28(50-45-27)17-8-20(33(38,39)40)11-21(9-17)34(41,42)43/h3-13,26,28-29H,14H2,1-2H3,(H,46,47)/t26-,28-,29+/m0/s1.
What are the key properties of 4-[5-[2-[(3R,3aR,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
4-[5-[2-[(3R,3aR,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid has a molecular weight of 710.55 g/mol, XLogP of 9.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[(3R,3aR,6R)-3-[3,5-bis(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-6-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid is sourced from PubChem (CID 118189787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).