methyl 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-methylbenzoate

C40H39F6N3O5 — CID 86682297

IUPACmethyl 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-methylbenzoate
SMILESCOC(=O)c1ccc(-c2ccc(OC)c(-c3cc(C(C)C)c(N(C)C)nc3[C@@H]3CC[C@H]4[C@@H](c5cc(C(F)(F)F)cc(C(F)(F)F)c5)OC(=O)N34)c2)c(C)c1
InChIInChI=1S/C40H39F6N3O5/c1-20(2)28-19-30(29-17-22(9-13-33(29)52-6)27-10-8-23(14-21(27)3)37(50)53-7)34(47-36(28)48(4)5)31-11-12-32-35(54-38(51)49(31)32)24-15-25(39(41,42)43)18-26(16-24)40(44,45)46/h8-10,13-20,31-32,35H,11-12H2,1-7H3/t31-,32-,35+/m0/s1
InChIKeyPCOUEQUATDQTDK-IGVZRYHESA-N
MW755.76 g/mol
LogP10.14
Rot. Bonds8

About methyl 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-methylbenzoate

methyl 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-methylbenzoate (PubChem CID 86682297) has the molecular formula C40H39F6N3O5 and a molecular weight of 755.76 g/mol. Its IUPAC name is methyl 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-methylbenzoate.

Molecular Properties

Compound Namemethyl 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-methylbenzoate
PubChem CID86682297
Molecular FormulaC40H39F6N3O5
Molecular Weight755.76 g/mol
Exact Mass755.28
IUPAC Namemethyl 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-methylbenzoate
SMILESCOC(=O)c1ccc(-c2ccc(OC)c(-c3cc(C(C)C)c(N(C)C)nc3[C@@H]3CC[C@H]4[C@@H](c5cc(C(F)(F)F)cc(C(F)(F)F)c5)OC(=O)N34)c2)c(C)c1
InChIInChI=1S/C40H39F6N3O5/c1-20(2)28-19-30(29-17-22(9-13-33(29)52-6)27-10-8-23(14-21(27)3)37(50)53-7)34(47-36(28)48(4)5)31-11-12-32-35(54-38(51)49(31)32)24-15-25(39(41,42)43)18-26(16-24)40(44,45)46/h8-10,13-20,31-32,35H,11-12H2,1-7H3/t31-,32-,35+/m0/s1
InChIKeyPCOUEQUATDQTDK-IGVZRYHESA-N
XLogP10.14
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.76
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 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-methylbenzoate with MolForge

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Related Compounds

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
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]-6-(dimethylamino)pyridin-3-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 71525832
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)pyridin-3-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 71525835
(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[6-(dimethylamino)-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)pyridin-2-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 71525922
4-[3-[3-[(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]-5-(trifluoromethyl)-2-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 71526466
3'-[2-{(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxotetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl}-6-(dimethylamino)-5-(propan-2-yl)pyridin-3-yl]-4'-methoxy-2-methylbiphenyl-4-carboxylic acid
CID 71526640
CID 88581327
CID 88581327
4-[3-[3-[(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]-5-(trifluoromethyl)pyridin-2-yl]-4-methoxyphenyl]-3,5-dimethylbenzoic acid
CID 89531307
4-[3-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-5-yl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 117850083
CID 117850275
CID 117850275
4-[3-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-oxoimidazolidin-1-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 162664322
4-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 164608799

Frequently Asked Questions

What is the IUPAC name of methyl 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-methylbenzoate?
The IUPAC name of methyl 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-methylbenzoate (CID 86682297) is methyl 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-methylbenzoate.
What is the SMILES notation for methyl 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-methylbenzoate?
The canonical SMILES for methyl 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-methylbenzoate is COC(=O)c1ccc(-c2ccc(OC)c(-c3cc(C(C)C)c(N(C)C)nc3[C@@H]3CC[C@H]4[C@@H](c5cc(C(F)(F)F)cc(C(F)(F)F)c5)OC(=O)N34)c2)c(C)c1.
What is the InChIKey of methyl 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-methylbenzoate?
The InChIKey is PCOUEQUATDQTDK-IGVZRYHESA-N. The full InChI is InChI=1S/C40H39F6N3O5/c1-20(2)28-19-30(29-17-22(9-13-33(29)52-6)27-10-8-23(14-21(27)3)37(50)53-7)34(47-36(28)48(4)5)31-11-12-32-35(54-38(51)49(31)32)24-15-25(39(41,42)43)18-26(16-24)40(44,45)46/h8-10,13-20,31-32,35H,11-12H2,1-7H3/t31-,32-,35+/m0/s1.
What are the key properties of methyl 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-methylbenzoate?
methyl 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-methylbenzoate has a molecular weight of 755.76 g/mol, XLogP of 10.14, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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-methylbenzoate is sourced from PubChem (CID 86682297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).