(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[6-chloro-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

C29H24ClF7N2O3 — CID 164622982

IUPAC(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[6-chloro-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESCOc1cc(F)c(C(C)C)cc1-c1ccc(Cl)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/C29H24ClF7N2O3/c1-13(2)18-11-19(23(41-3)12-20(18)31)17-4-7-24(30)38-25(17)21-5-6-22-26(42-27(40)39(21)22)14-8-15(28(32,33)34)10-16(9-14)29(35,36)37/h4,7-13,21-22,26H,5-6H2,1-3H3/t21-,22-,26+/m0/s1
InChIKeyQRSXFQCRWQVNIH-AOJNWGRGSA-N
MW616.96 g/mol
LogP9.11
Rot. Bonds5

About (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[6-chloro-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-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-[6-chloro-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (PubChem CID 164622982) has the molecular formula C29H24ClF7N2O3 and a molecular weight of 616.96 g/mol. Its IUPAC name is (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[6-chloro-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-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-[6-chloro-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
PubChem CID164622982
Molecular FormulaC29H24ClF7N2O3
Molecular Weight616.96 g/mol
Exact Mass616.14
IUPAC Name(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[6-chloro-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESCOc1cc(F)c(C(C)C)cc1-c1ccc(Cl)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/C29H24ClF7N2O3/c1-13(2)18-11-19(23(41-3)12-20(18)31)17-4-7-24(30)38-25(17)21-5-6-22-26(42-27(40)39(21)22)14-8-15(28(32,33)34)10-16(9-14)29(35,36)37/h4,7-13,21-22,26H,5-6H2,1-3H3/t21-,22-,26+/m0/s1
InChIKeyQRSXFQCRWQVNIH-AOJNWGRGSA-N
XLogP9.11
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.96
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[6-chloro-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-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-[6-chloro-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (CID 164622982) is (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[6-chloro-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-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-[6-chloro-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-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-[6-chloro-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is COc1cc(F)c(C(C)C)cc1-c1ccc(Cl)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 (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[6-chloro-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The InChIKey is QRSXFQCRWQVNIH-AOJNWGRGSA-N. The full InChI is InChI=1S/C29H24ClF7N2O3/c1-13(2)18-11-19(23(41-3)12-20(18)31)17-4-7-24(30)38-25(17)21-5-6-22-26(42-27(40)39(21)22)14-8-15(28(32,33)34)10-16(9-14)29(35,36)37/h4,7-13,21-22,26H,5-6H2,1-3H3/t21-,22-,26+/m0/s1.
What are the key properties of (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[6-chloro-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-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-[6-chloro-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one has a molecular weight of 616.96 g/mol, XLogP of 9.11, 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-[6-chloro-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is sourced from PubChem (CID 164622982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).