(6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one

C21H22F6N4O2 — CID 89340864

IUPAC(6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESC[C@@H](O[C@@H]1C[C@@H]2CC(NCc3cn[nH]c3)C(=O)N2C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H22F6N4O2/c1-11(13-2-14(20(22,23)24)4-15(3-13)21(25,26)27)33-17-5-16-6-18(19(32)31(16)10-17)28-7-12-8-29-30-9-12/h2-4,8-9,11,16-18,28H,5-7,10H2,1H3,(H,29,30)/t11-,16-,17-,18?/m1/s1
InChIKeySOKUUEKMYAKCFF-LKUJRANISA-N
MW476.42 g/mol
LogP4.06
Rot. Bonds6

About (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one

(6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 89340864) has the molecular formula C21H22F6N4O2 and a molecular weight of 476.42 g/mol. Its IUPAC name is (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name(6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID89340864
Molecular FormulaC21H22F6N4O2
Molecular Weight476.42 g/mol
Exact Mass476.16
IUPAC Name(6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESC[C@@H](O[C@@H]1C[C@@H]2CC(NCc3cn[nH]c3)C(=O)N2C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H22F6N4O2/c1-11(13-2-14(20(22,23)24)4-15(3-13)21(25,26)27)33-17-5-16-6-18(19(32)31(16)10-17)28-7-12-8-29-30-9-12/h2-4,8-9,11,16-18,28H,5-7,10H2,1H3,(H,29,30)/t11-,16-,17-,18?/m1/s1
InChIKeySOKUUEKMYAKCFF-LKUJRANISA-N
XLogP4.06
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.42
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(1H-pyrazol-4-ylmethylamino)-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,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 89340864) is (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is C[C@@H](O[C@@H]1C[C@@H]2CC(NCc3cn[nH]c3)C(=O)N2C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is SOKUUEKMYAKCFF-LKUJRANISA-N. The full InChI is InChI=1S/C21H22F6N4O2/c1-11(13-2-14(20(22,23)24)4-15(3-13)21(25,26)27)33-17-5-16-6-18(19(32)31(16)10-17)28-7-12-8-29-30-9-12/h2-4,8-9,11,16-18,28H,5-7,10H2,1H3,(H,29,30)/t11-,16-,17-,18?/m1/s1.
What are the key properties of (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
(6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 476.42 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 89340864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).