(6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(2-methylphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one

C24H23F6NO2 — CID 87673251

IUPAC(6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(2-methylphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESCc1ccccc1[C@H]1C2CCC(=O)N2C[C@@H]1O[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H23F6NO2/c1-13-5-3-4-6-18(13)22-19-7-8-21(32)31(19)12-20(22)33-14(2)15-9-16(23(25,26)27)11-17(10-15)24(28,29)30/h3-6,9-11,14,19-20,22H,7-8,12H2,1-2H3/t14-,19?,20+,22+/m1/s1
InChIKeyDBXCTJMVOZRIGV-XTBGDEJDSA-N
MW471.44 g/mol
LogP6.27
Rot. Bonds4

About (6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(2-methylphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one

(6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(2-methylphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 87673251) has the molecular formula C24H23F6NO2 and a molecular weight of 471.44 g/mol. Its IUPAC name is (6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(2-methylphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name(6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(2-methylphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID87673251
Molecular FormulaC24H23F6NO2
Molecular Weight471.44 g/mol
Exact Mass471.16
IUPAC Name(6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(2-methylphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESCc1ccccc1[C@H]1C2CCC(=O)N2C[C@@H]1O[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H23F6NO2/c1-13-5-3-4-6-18(13)22-19-7-8-21(32)31(19)12-20(22)33-14(2)15-9-16(23(25,26)27)11-17(10-15)24(28,29)30/h3-6,9-11,14,19-20,22H,7-8,12H2,1-2H3/t14-,19?,20+,22+/m1/s1
InChIKeyDBXCTJMVOZRIGV-XTBGDEJDSA-N
XLogP6.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.44
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(2-methylphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of (6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(2-methylphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 87673251) is (6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(2-methylphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for (6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(2-methylphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for (6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(2-methylphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is Cc1ccccc1[C@H]1C2CCC(=O)N2C[C@@H]1O[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(2-methylphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is DBXCTJMVOZRIGV-XTBGDEJDSA-N. The full InChI is InChI=1S/C24H23F6NO2/c1-13-5-3-4-6-18(13)22-19-7-8-21(32)31(19)12-20(22)33-14(2)15-9-16(23(25,26)27)11-17(10-15)24(28,29)30/h3-6,9-11,14,19-20,22H,7-8,12H2,1-2H3/t14-,19?,20+,22+/m1/s1.
What are the key properties of (6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(2-methylphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
(6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(2-methylphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 471.44 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(2-methylphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 87673251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).