(2R)-7-(1-acetylpiperidin-4-yl)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-phosphanylmethoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

C30H32F7N2O3P — CID 143583400

IUPAC(2R)-7-(1-acetylpiperidin-4-yl)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-phosphanylmethoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCC(=O)N1CCC(C2CC(=O)N3C[C@H](O[C@H](P)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(c4ccc(F)cc4)C3C2)CC1
InChIInChI=1S/C30H32F7N2O3P/c1-16(40)38-8-6-17(7-9-38)19-12-24-27(18-2-4-23(31)5-3-18)25(15-39(24)26(41)13-19)42-28(43)20-10-21(29(32,33)34)14-22(11-20)30(35,36)37/h2-5,10-11,14,17,19,24-25,27-28H,6-9,12-13,15,43H2,1H3/t19?,24?,25-,27?,28+/m0/s1
InChIKeyADYNYZYVMICXKP-LMHRPIJISA-N
MW632.56 g/mol
LogP6.79
Rot. Bonds5

About (2R)-7-(1-acetylpiperidin-4-yl)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-phosphanylmethoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

(2R)-7-(1-acetylpiperidin-4-yl)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-phosphanylmethoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 143583400) has the molecular formula C30H32F7N2O3P and a molecular weight of 632.56 g/mol. Its IUPAC name is (2R)-7-(1-acetylpiperidin-4-yl)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-phosphanylmethoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(2R)-7-(1-acetylpiperidin-4-yl)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-phosphanylmethoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
PubChem CID143583400
Molecular FormulaC30H32F7N2O3P
Molecular Weight632.56 g/mol
Exact Mass632.20
IUPAC Name(2R)-7-(1-acetylpiperidin-4-yl)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-phosphanylmethoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCC(=O)N1CCC(C2CC(=O)N3C[C@H](O[C@H](P)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(c4ccc(F)cc4)C3C2)CC1
InChIInChI=1S/C30H32F7N2O3P/c1-16(40)38-8-6-17(7-9-38)19-12-24-27(18-2-4-23(31)5-3-18)25(15-39(24)26(41)13-19)42-28(43)20-10-21(29(32,33)34)14-22(11-20)30(35,36)37/h2-5,10-11,14,17,19,24-25,27-28H,6-9,12-13,15,43H2,1H3/t19?,24?,25-,27?,28+/m0/s1
InChIKeyADYNYZYVMICXKP-LMHRPIJISA-N
XLogP6.79
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.56
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-[1-(3-oxocyclopenten-1-yl)piperidin-4-yl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 143583524
(1S,2R)-1-(4-fluorophenyl)-2-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-7-(oxan-4-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 71157562
methyl (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylate
CID 24888937
(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(morpholine-4-carbonyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 87675158
(1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(oxan-4-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;(1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(oxan-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 158829856
(1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1-hydroxypyridin-1-ium-4-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 158379865
(6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 24752434
(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-7-carboxylic acid
CID 87672767
(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-1,2,3,7,8,8a-hexahydroindolizine-5,6-dione
CID 89135503
(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(2-fluoro-4-pyridinyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 87674573
methyl (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-methyl-5-oxo-1,2,3,6,8,8a-hexahydroindolizine-7-carboxylate
CID 86636018
(6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-hydroxy-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 89207964

Frequently Asked Questions

What is the IUPAC name of (2R)-7-(1-acetylpiperidin-4-yl)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-phosphanylmethoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The IUPAC name of (2R)-7-(1-acetylpiperidin-4-yl)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-phosphanylmethoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 143583400) is (2R)-7-(1-acetylpiperidin-4-yl)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-phosphanylmethoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.
What is the SMILES notation for (2R)-7-(1-acetylpiperidin-4-yl)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-phosphanylmethoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The canonical SMILES for (2R)-7-(1-acetylpiperidin-4-yl)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-phosphanylmethoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is CC(=O)N1CCC(C2CC(=O)N3C[C@H](O[C@H](P)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(c4ccc(F)cc4)C3C2)CC1.
What is the InChIKey of (2R)-7-(1-acetylpiperidin-4-yl)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-phosphanylmethoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The InChIKey is ADYNYZYVMICXKP-LMHRPIJISA-N. The full InChI is InChI=1S/C30H32F7N2O3P/c1-16(40)38-8-6-17(7-9-38)19-12-24-27(18-2-4-23(31)5-3-18)25(15-39(24)26(41)13-19)42-28(43)20-10-21(29(32,33)34)14-22(11-20)30(35,36)37/h2-5,10-11,14,17,19,24-25,27-28H,6-9,12-13,15,43H2,1H3/t19?,24?,25-,27?,28+/m0/s1.
What are the key properties of (2R)-7-(1-acetylpiperidin-4-yl)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-phosphanylmethoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
(2R)-7-(1-acetylpiperidin-4-yl)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-phosphanylmethoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 632.56 g/mol, XLogP of 6.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-(1-acetylpiperidin-4-yl)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-phosphanylmethoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 143583400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).