4-[3-[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]-6-(dimethylamino)-5-propan-2-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid

C39H37F6N3O5 — CID 71526640

IUPAC4-[3-[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]-6-(dimethylamino)-5-propan-2-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cc(C(C)C)c(N(C)C)nc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12
InChIInChI=1S/C39H37F6N3O5/c1-19(2)27-18-29(28-16-21(8-12-32(28)52-6)26-9-7-22(36(49)50)13-20(26)3)33(46-35(27)47(4)5)30-10-11-31-34(53-37(51)48(30)31)23-14-24(38(40,41)42)17-25(15-23)39(43,44)45/h7-9,12-19,30-31,34H,10-11H2,1-6H3,(H,49,50)/t30-,31-,34+/m0/s1
InChIKeyVQFPNORVUPNAED-ODTVBPJYSA-N
MW741.73 g/mol
LogP10.05
Rot. Bonds8

About 4-[3-[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]-6-(dimethylamino)-5-propan-2-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid

4-[3-[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]-6-(dimethylamino)-5-propan-2-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 71526640) has the molecular formula C39H37F6N3O5 and a molecular weight of 741.73 g/mol. Its IUPAC name is 4-[3-[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]-6-(dimethylamino)-5-propan-2-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-[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]-6-(dimethylamino)-5-propan-2-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
PubChem CID71526640
Molecular FormulaC39H37F6N3O5
Molecular Weight741.73 g/mol
Exact Mass741.26
IUPAC Name4-[3-[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]-6-(dimethylamino)-5-propan-2-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cc(C(C)C)c(N(C)C)nc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12
InChIInChI=1S/C39H37F6N3O5/c1-19(2)27-18-29(28-16-21(8-12-32(28)52-6)26-9-7-22(36(49)50)13-20(26)3)33(46-35(27)47(4)5)30-10-11-31-34(53-37(51)48(30)31)23-14-24(38(40,41)42)17-25(15-23)39(43,44)45/h7-9,12-19,30-31,34H,10-11H2,1-6H3,(H,49,50)/t30-,31-,34+/m0/s1
InChIKeyVQFPNORVUPNAED-ODTVBPJYSA-N
XLogP10.05
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.73
LogP ≤ 510.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[3-[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]-6-(dimethylamino)-5-propan-2-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[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]-6-(dimethylamino)-5-propan-2-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[3-[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]-6-(dimethylamino)-5-propan-2-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid (CID 71526640) is 4-[3-[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]-6-(dimethylamino)-5-propan-2-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[3-[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]-6-(dimethylamino)-5-propan-2-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[3-[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]-6-(dimethylamino)-5-propan-2-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid is COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cc(C(C)C)c(N(C)C)nc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12.
What is the InChIKey of 4-[3-[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]-6-(dimethylamino)-5-propan-2-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The InChIKey is VQFPNORVUPNAED-ODTVBPJYSA-N. The full InChI is InChI=1S/C39H37F6N3O5/c1-19(2)27-18-29(28-16-21(8-12-32(28)52-6)26-9-7-22(36(49)50)13-20(26)3)33(46-35(27)47(4)5)30-10-11-31-34(53-37(51)48(30)31)23-14-24(38(40,41)42)17-25(15-23)39(43,44)45/h7-9,12-19,30-31,34H,10-11H2,1-6H3,(H,49,50)/t30-,31-,34+/m0/s1.
What are the key properties of 4-[3-[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]-6-(dimethylamino)-5-propan-2-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid?
4-[3-[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]-6-(dimethylamino)-5-propan-2-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 741.73 g/mol, XLogP of 10.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[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]-6-(dimethylamino)-5-propan-2-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 71526640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).