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

C34H30F7N3O2 — CID 87674298

IUPAC(1S,2R,8aS)-7-(1-benzylpyrazol-4-yl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESC[C@@H](O[C@H]1CN2C(=O)CC(c3cnn(Cc4ccccc4)c3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C34H30F7N3O2/c1-20(23-11-26(33(36,37)38)15-27(12-23)34(39,40)41)46-30-19-44-29(32(30)22-7-9-28(35)10-8-22)13-24(14-31(44)45)25-16-42-43(18-25)17-21-5-3-2-4-6-21/h2-12,15-16,18,20,24,29-30,32H,13-14,17,19H2,1H3/t20-,24?,29+,30+,32+/m1/s1
InChIKeyZUBALCWVMJIHKH-FADALXODSA-N
MW645.62 g/mol
LogP8.13
Rot. Bonds7

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

(1S,2R,8aS)-7-(1-benzylpyrazol-4-yl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 87674298) has the molecular formula C34H30F7N3O2 and a molecular weight of 645.62 g/mol. Its IUPAC name is (1S,2R,8aS)-7-(1-benzylpyrazol-4-yl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(1S,2R,8aS)-7-(1-benzylpyrazol-4-yl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
PubChem CID87674298
Molecular FormulaC34H30F7N3O2
Molecular Weight645.62 g/mol
Exact Mass645.22
IUPAC Name(1S,2R,8aS)-7-(1-benzylpyrazol-4-yl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESC[C@@H](O[C@H]1CN2C(=O)CC(c3cnn(Cc4ccccc4)c3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C34H30F7N3O2/c1-20(23-11-26(33(36,37)38)15-27(12-23)34(39,40)41)46-30-19-44-29(32(30)22-7-9-28(35)10-8-22)13-24(14-31(44)45)25-16-42-43(18-25)17-21-5-3-2-4-6-21/h2-12,15-16,18,20,24,29-30,32H,13-14,17,19H2,1H3/t20-,24?,29+,30+,32+/m1/s1
InChIKeyZUBALCWVMJIHKH-FADALXODSA-N
XLogP8.13
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.62
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,2R,8aS)-7-(1-benzylpyrazol-4-yl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,8aS)-7-(1-benzylpyrazol-4-yl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The IUPAC name of (1S,2R,8aS)-7-(1-benzylpyrazol-4-yl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 87674298) is (1S,2R,8aS)-7-(1-benzylpyrazol-4-yl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.
What is the SMILES notation for (1S,2R,8aS)-7-(1-benzylpyrazol-4-yl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The canonical SMILES for (1S,2R,8aS)-7-(1-benzylpyrazol-4-yl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is C[C@@H](O[C@H]1CN2C(=O)CC(c3cnn(Cc4ccccc4)c3)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 (1S,2R,8aS)-7-(1-benzylpyrazol-4-yl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The InChIKey is ZUBALCWVMJIHKH-FADALXODSA-N. The full InChI is InChI=1S/C34H30F7N3O2/c1-20(23-11-26(33(36,37)38)15-27(12-23)34(39,40)41)46-30-19-44-29(32(30)22-7-9-28(35)10-8-22)13-24(14-31(44)45)25-16-42-43(18-25)17-21-5-3-2-4-6-21/h2-12,15-16,18,20,24,29-30,32H,13-14,17,19H2,1H3/t20-,24?,29+,30+,32+/m1/s1.
What are the key properties of (1S,2R,8aS)-7-(1-benzylpyrazol-4-yl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
(1S,2R,8aS)-7-(1-benzylpyrazol-4-yl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 645.62 g/mol, XLogP of 8.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,8aS)-7-(1-benzylpyrazol-4-yl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 87674298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).