(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(2-methoxy-5-propan-2-yl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

C30H25F9N2O3 — CID 71519609

IUPAC(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(2-methoxy-5-propan-2-yl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESCOc1ncc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12
InChIInChI=1S/C30H25F9N2O3/c1-14(2)16-10-22(26(43-3)40-13-16)20-5-4-17(28(31,32)33)12-21(20)23-6-7-24-25(44-27(42)41(23)24)15-8-18(29(34,35)36)11-19(9-15)30(37,38)39/h4-5,8-14,23-25H,6-7H2,1-3H3/t23-,24-,25+/m0/s1
InChIKeyVEGKAMQTCIALGH-CCDWMCETSA-N
MW632.52 g/mol
LogP9.33
Rot. Bonds5

About (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(2-methoxy-5-propan-2-yl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(2-methoxy-5-propan-2-yl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (PubChem CID 71519609) has the molecular formula C30H25F9N2O3 and a molecular weight of 632.52 g/mol. Its IUPAC name is (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(2-methoxy-5-propan-2-yl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.

Molecular Properties

Compound Name(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(2-methoxy-5-propan-2-yl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
PubChem CID71519609
Molecular FormulaC30H25F9N2O3
Molecular Weight632.52 g/mol
Exact Mass632.17
IUPAC Name(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(2-methoxy-5-propan-2-yl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESCOc1ncc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12
InChIInChI=1S/C30H25F9N2O3/c1-14(2)16-10-22(26(43-3)40-13-16)20-5-4-17(28(31,32)33)12-21(20)23-6-7-24-25(44-27(42)41(23)24)15-8-18(29(34,35)36)11-19(9-15)30(37,38)39/h4-5,8-14,23-25H,6-7H2,1-3H3/t23-,24-,25+/m0/s1
InChIKeyVEGKAMQTCIALGH-CCDWMCETSA-N
XLogP9.33
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.52
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(2-methoxy-5-propan-2-yl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one with MolForge

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Related Compounds

(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)pyridin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 71525738
4-[5-[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-(trifluoromethyl)pyridin-3-yl]-6-methoxypyridin-3-yl]-3-methylbenzoic acid
CID 71526197
4-[5-[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]-5-methyl-4-(trifluoromethyl)phenyl]-6-methoxypyridin-3-yl]-3-methylbenzoic acid
CID 71526290
4-[5-[2-[(1R,5S,7aS)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxypyridin-3-yl]-3-methylbenzoic acid
CID 71526380
4-[5-[2-[(1R,5S,7aS)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxypyridin-3-yl]-3,5-dimethylbenzoic acid
CID 71526381
4-[5-[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-methyl-4-(trifluoromethyl)phenyl]-6-methoxypyridin-3-yl]-3-methylbenzoic acid
CID 71526382
4-[5-[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]-6-methoxypyridin-3-yl]-3-methylbenzoic acid
CID 71526467
4-{5-[2-{(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxotetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl}-4-(trifluoromethyl)phenyl]-6-methoxypyridin-3-yl}-3-methylbenzoic acid
CID 71526553
4-[5-[2-[(1R,5S,7aS)-3-oxo-1-[3-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxypyridin-3-yl]-3-methylbenzoic acid
CID 89522330
4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
CID 164612231
4-[5-[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]-6-methoxypyridin-3-yl]-3,5-dimethylbenzoic acid
CID 71526468
4-[5-[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]-4-(trifluoromethyl)phenyl]-6-methoxypyridin-3-yl]-3,5-dimethylbenzoic acid
CID 71526551

Frequently Asked Questions

What is the IUPAC name of (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(2-methoxy-5-propan-2-yl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The IUPAC name of (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(2-methoxy-5-propan-2-yl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (CID 71519609) is (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(2-methoxy-5-propan-2-yl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.
What is the SMILES notation for (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(2-methoxy-5-propan-2-yl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The canonical SMILES for (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(2-methoxy-5-propan-2-yl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is COc1ncc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1[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 (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(2-methoxy-5-propan-2-yl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The InChIKey is VEGKAMQTCIALGH-CCDWMCETSA-N. The full InChI is InChI=1S/C30H25F9N2O3/c1-14(2)16-10-22(26(43-3)40-13-16)20-5-4-17(28(31,32)33)12-21(20)23-6-7-24-25(44-27(42)41(23)24)15-8-18(29(34,35)36)11-19(9-15)30(37,38)39/h4-5,8-14,23-25H,6-7H2,1-3H3/t23-,24-,25+/m0/s1.
What are the key properties of (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(2-methoxy-5-propan-2-yl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(2-methoxy-5-propan-2-yl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one has a molecular weight of 632.52 g/mol, XLogP of 9.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(2-methoxy-5-propan-2-yl-3-pyridinyl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is sourced from PubChem (CID 71519609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).