(6R,7S,8S)-2-(aminomethyl)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one

C25H25F7N2O2 — CID 24750730

IUPAC(6R,7S,8S)-2-(aminomethyl)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
SMILESC[C@@H](O[C@H]1CN2C(=O)C(C)(CN)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H25F7N2O2/c1-13(15-7-16(24(27,28)29)9-17(8-15)25(30,31)32)36-20-11-34-19(10-23(2,12-33)22(34)35)21(20)14-3-5-18(26)6-4-14/h3-9,13,19-21H,10-12,33H2,1-2H3/t13-,19+,20+,21+,23?/m1/s1
InChIKeyVEYAAJPRDWWIHN-RYTBDRPRSA-N
MW518.47 g/mol
LogP5.67
Rot. Bonds5

About (6R,7S,8S)-2-(aminomethyl)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one

(6R,7S,8S)-2-(aminomethyl)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one (PubChem CID 24750730) has the molecular formula C25H25F7N2O2 and a molecular weight of 518.47 g/mol. Its IUPAC name is (6R,7S,8S)-2-(aminomethyl)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one.

Molecular Properties

Compound Name(6R,7S,8S)-2-(aminomethyl)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
PubChem CID24750730
Molecular FormulaC25H25F7N2O2
Molecular Weight518.47 g/mol
Exact Mass518.18
IUPAC Name(6R,7S,8S)-2-(aminomethyl)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
SMILESC[C@@H](O[C@H]1CN2C(=O)C(C)(CN)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H25F7N2O2/c1-13(15-7-16(24(27,28)29)9-17(8-15)25(30,31)32)36-20-11-34-19(10-23(2,12-33)22(34)35)21(20)14-3-5-18(26)6-4-14/h3-9,13,19-21H,10-12,33H2,1-2H3/t13-,19+,20+,21+,23?/m1/s1
InChIKeyVEYAAJPRDWWIHN-RYTBDRPRSA-N
XLogP5.67
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.47
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6R,7S,8S)-2-(aminomethyl)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,7S,8S)-2-(aminomethyl)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one?
The IUPAC name of (6R,7S,8S)-2-(aminomethyl)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one (CID 24750730) is (6R,7S,8S)-2-(aminomethyl)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one.
What is the SMILES notation for (6R,7S,8S)-2-(aminomethyl)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one?
The canonical SMILES for (6R,7S,8S)-2-(aminomethyl)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one is C[C@@H](O[C@H]1CN2C(=O)C(C)(CN)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (6R,7S,8S)-2-(aminomethyl)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one?
The InChIKey is VEYAAJPRDWWIHN-RYTBDRPRSA-N. The full InChI is InChI=1S/C25H25F7N2O2/c1-13(15-7-16(24(27,28)29)9-17(8-15)25(30,31)32)36-20-11-34-19(10-23(2,12-33)22(34)35)21(20)14-3-5-18(26)6-4-14/h3-9,13,19-21H,10-12,33H2,1-2H3/t13-,19+,20+,21+,23?/m1/s1.
What are the key properties of (6R,7S,8S)-2-(aminomethyl)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one?
(6R,7S,8S)-2-(aminomethyl)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one has a molecular weight of 518.47 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S,8S)-2-(aminomethyl)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one is sourced from PubChem (CID 24750730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).