(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorocyclohexa-1,3-dien-1-yl)-7-pyridin-4-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

C29H27F7N2O2 — CID 147782620

About (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorocyclohexa-1,3-dien-1-yl)-7-pyridin-4-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorocyclohexa-1,3-dien-1-yl)-7-pyridin-4-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 147782620) has the molecular formula C29H27F7N2O2 and a molecular weight of 568.53 g/mol. Its IUPAC name is (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorocyclohexa-1,3-dien-1-yl)-7-pyridin-4-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

• Compound Name: (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorocyclohexa-1,3-dien-1-yl)-7-pyridin-4-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
• PubChem CID: 147782620
• Molecular Formula: C29H27F7N2O2
• Molecular Weight: 568.53 g/mol
• Exact Mass: 568.20
• IUPAC Name: (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorocyclohexa-1,3-dien-1-yl)-7-pyridin-4-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
• SMILES: C[C@@H](O[C@H]1CN2C(=O)CC(c3ccncc3)CC2C1C1=CC=C(F)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H27F7N2O2/c1-16(19-10-21(28(31,32)33)14-22(11-19)29(34,35)36)40-25-15-38-24(27(25)18-2-4-23(30)5-3-18)12-20(13-26(38)39)17-6-8-37-9-7-17/h2,4,6-11,14,16,20,24-25,27H,3,5,12-13,15H2,1H3/t16-,20?,24?,25+,27?/m1/s1
• InChIKey: HIBRTWRWKDCNGX-JHFMASHOSA-N
• XLogP: 7.54
• TPSA: 42.43 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.53
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorocyclohexa-1,3-dien-1-yl)-7-pyridin-4-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?

The IUPAC name of (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorocyclohexa-1,3-dien-1-yl)-7-pyridin-4-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 147782620) is (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorocyclohexa-1,3-dien-1-yl)-7-pyridin-4-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

What is the SMILES notation for (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorocyclohexa-1,3-dien-1-yl)-7-pyridin-4-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?

The canonical SMILES for (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorocyclohexa-1,3-dien-1-yl)-7-pyridin-4-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is C[C@@H](O[C@H]1CN2C(=O)CC(c3ccncc3)CC2C1C1=CC=C(F)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorocyclohexa-1,3-dien-1-yl)-7-pyridin-4-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?

The InChIKey is HIBRTWRWKDCNGX-JHFMASHOSA-N. The full InChI is InChI=1S/C29H27F7N2O2/c1-16(19-10-21(28(31,32)33)14-22(11-19)29(34,35)36)40-25-15-38-24(27(25)18-2-4-23(30)5-3-18)12-20(13-26(38)39)17-6-8-37-9-7-17/h2,4,6-11,14,16,20,24-25,27H,3,5,12-13,15H2,1H3/t16-,20?,24?,25+,27?/m1/s1.

What are the key properties of (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorocyclohexa-1,3-dien-1-yl)-7-pyridin-4-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?

(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorocyclohexa-1,3-dien-1-yl)-7-pyridin-4-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 568.53 g/mol, XLogP of 7.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorocyclohexa-1,3-dien-1-yl)-7-pyridin-4-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 147782620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).