(6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one

C28H29F7N2O2 — CID 24750732

IUPAC(6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESC[C@@H](O[C@H]1CN2C(=O)C(CN3CCCC3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H29F7N2O2/c1-16(18-10-20(27(30,31)32)13-21(11-18)28(33,34)35)39-24-15-37-23(25(24)17-4-6-22(29)7-5-17)12-19(26(37)38)14-36-8-2-3-9-36/h4-7,10-11,13,16,19,23-25H,2-3,8-9,12,14-15H2,1H3/t16-,19?,23+,24+,25+/m1/s1
InChIKeyUUQPECTXJLKZKB-KKASUTLISA-N
MW558.54 g/mol
LogP6.42
Rot. Bonds6

About (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one

(6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 24750732) has the molecular formula C28H29F7N2O2 and a molecular weight of 558.54 g/mol. Its IUPAC name is (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name(6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID24750732
Molecular FormulaC28H29F7N2O2
Molecular Weight558.54 g/mol
Exact Mass558.21
IUPAC Name(6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESC[C@@H](O[C@H]1CN2C(=O)C(CN3CCCC3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H29F7N2O2/c1-16(18-10-20(27(30,31)32)13-21(11-18)28(33,34)35)39-24-15-37-23(25(24)17-4-6-22(29)7-5-17)12-19(26(37)38)14-36-8-2-3-9-36/h4-7,10-11,13,16,19,23-25H,2-3,8-9,12,14-15H2,1H3/t16-,19?,23+,24+,25+/m1/s1
InChIKeyUUQPECTXJLKZKB-KKASUTLISA-N
XLogP6.42
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.54
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 24750732) is (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is C[C@@H](O[C@H]1CN2C(=O)C(CN3CCCC3)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)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is UUQPECTXJLKZKB-KKASUTLISA-N. The full InChI is InChI=1S/C28H29F7N2O2/c1-16(18-10-20(27(30,31)32)13-21(11-18)28(33,34)35)39-24-15-37-23(25(24)17-4-6-22(29)7-5-17)12-19(26(37)38)14-36-8-2-3-9-36/h4-7,10-11,13,16,19,23-25H,2-3,8-9,12,14-15H2,1H3/t16-,19?,23+,24+,25+/m1/s1.
What are the key properties of (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
(6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 558.54 g/mol, XLogP of 6.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 24750732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).