4-[3-[4-[(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]-2-(dimethylamino)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid

C35H30F6N4O5 — CID 71525740

IUPAC4-[3-[4-[(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]-2-(dimethylamino)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(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/C35H30F6N4O5/c1-17-11-19(31(46)47)5-7-23(17)18-6-10-28(49-4)24(14-18)25-16-42-32(44(2)3)43-29(25)26-8-9-27-30(50-33(48)45(26)27)20-12-21(34(36,37)38)15-22(13-20)35(39,40)41/h5-7,10-16,26-27,30H,8-9H2,1-4H3,(H,46,47)/t26-,27-,30+/m0/s1
InChIKeyXDWVBQVFWMPRGF-FEVNIDIWSA-N
MW700.64 g/mol
LogP8.33
Rot. Bonds7

About 4-[3-[4-[(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]-2-(dimethylamino)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid

4-[3-[4-[(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]-2-(dimethylamino)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 71525740) has the molecular formula C35H30F6N4O5 and a molecular weight of 700.64 g/mol. Its IUPAC name is 4-[3-[4-[(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]-2-(dimethylamino)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-[4-[(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]-2-(dimethylamino)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
PubChem CID71525740
Molecular FormulaC35H30F6N4O5
Molecular Weight700.64 g/mol
Exact Mass700.21
IUPAC Name4-[3-[4-[(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]-2-(dimethylamino)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(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/C35H30F6N4O5/c1-17-11-19(31(46)47)5-7-23(17)18-6-10-28(49-4)24(14-18)25-16-42-32(44(2)3)43-29(25)26-8-9-27-30(50-33(48)45(26)27)20-12-21(34(36,37)38)15-22(13-20)35(39,40)41/h5-7,10-16,26-27,30H,8-9H2,1-4H3,(H,46,47)/t26-,27-,30+/m0/s1
InChIKeyXDWVBQVFWMPRGF-FEVNIDIWSA-N
XLogP8.33
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.64
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(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]-2-(dimethylamino)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[3-[4-[(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]-2-(dimethylamino)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid (CID 71525740) is 4-[3-[4-[(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]-2-(dimethylamino)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[3-[4-[(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]-2-(dimethylamino)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[3-[4-[(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]-2-(dimethylamino)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid is COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(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-[4-[(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]-2-(dimethylamino)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?
The InChIKey is XDWVBQVFWMPRGF-FEVNIDIWSA-N. The full InChI is InChI=1S/C35H30F6N4O5/c1-17-11-19(31(46)47)5-7-23(17)18-6-10-28(49-4)24(14-18)25-16-42-32(44(2)3)43-29(25)26-8-9-27-30(50-33(48)45(26)27)20-12-21(34(36,37)38)15-22(13-20)35(39,40)41/h5-7,10-16,26-27,30H,8-9H2,1-4H3,(H,46,47)/t26-,27-,30+/m0/s1.
What are the key properties of 4-[3-[4-[(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]-2-(dimethylamino)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?
4-[3-[4-[(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]-2-(dimethylamino)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 700.64 g/mol, XLogP of 8.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(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]-2-(dimethylamino)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 71525740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).