2-amino-N-[(6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]-2-methylpropanamide;hydrochloride

C27H29ClF7N3O3 — CID 87675786

IUPAC2-amino-N-[(6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]-2-methylpropanamide;hydrochloride
SMILESC[C@@H](O[C@H]1CN2C(=O)CC(NC(=O)C(C)(C)N)[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C27H28F7N3O3.ClH/c1-13(15-8-16(26(29,30)31)10-17(9-15)27(32,33)34)40-20-12-37-21(38)11-19(36-24(39)25(2,3)35)23(37)22(20)14-4-6-18(28)7-5-14;/h4-10,13,19-20,22-23H,11-12,35H2,1-3H3,(H,36,39);1H/t13-,19?,20+,22-,23+;/m1./s1
InChIKeyCQDHSRACFRHXRX-RJPWJJOKSA-N
MW611.99 g/mol
LogP5.35
Rot. Bonds6

About 2-amino-N-[(6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]-2-methylpropanamide;hydrochloride

2-amino-N-[(6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]-2-methylpropanamide;hydrochloride (PubChem CID 87675786) has the molecular formula C27H29ClF7N3O3 and a molecular weight of 611.99 g/mol. Its IUPAC name is 2-amino-N-[(6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]-2-methylpropanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-[(6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]-2-methylpropanamide;hydrochloride
PubChem CID87675786
Molecular FormulaC27H29ClF7N3O3
Molecular Weight611.99 g/mol
Exact Mass611.18
IUPAC Name2-amino-N-[(6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]-2-methylpropanamide;hydrochloride
SMILESC[C@@H](O[C@H]1CN2C(=O)CC(NC(=O)C(C)(C)N)[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C27H28F7N3O3.ClH/c1-13(15-8-16(26(29,30)31)10-17(9-15)27(32,33)34)40-20-12-37-21(38)11-19(36-24(39)25(2,3)35)23(37)22(20)14-4-6-18(28)7-5-14;/h4-10,13,19-20,22-23H,11-12,35H2,1-3H3,(H,36,39);1H/t13-,19?,20+,22-,23+;/m1./s1
InChIKeyCQDHSRACFRHXRX-RJPWJJOKSA-N
XLogP5.35
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.99
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-amino-N-[(6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]-2-methylpropanamide;hydrochloride with MolForge

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Related Compounds

methyl N-[(1S,2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl]carbamate
CID 86635997
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)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-7-carboxylic acid
CID 87672767
(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
(2R,6R,7S,8S)-2-amino-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 24750571
(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
(2S,6R,7S,8S)-2-amino-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 24750570
(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
(2R)-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 143583450
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
(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
(2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 86627403

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]-2-methylpropanamide;hydrochloride?
The IUPAC name of 2-amino-N-[(6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]-2-methylpropanamide;hydrochloride (CID 87675786) is 2-amino-N-[(6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]-2-methylpropanamide;hydrochloride.
What is the SMILES notation for 2-amino-N-[(6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]-2-methylpropanamide;hydrochloride?
The canonical SMILES for 2-amino-N-[(6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]-2-methylpropanamide;hydrochloride is C[C@@H](O[C@H]1CN2C(=O)CC(NC(=O)C(C)(C)N)[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.
What is the InChIKey of 2-amino-N-[(6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]-2-methylpropanamide;hydrochloride?
The InChIKey is CQDHSRACFRHXRX-RJPWJJOKSA-N. The full InChI is InChI=1S/C27H28F7N3O3.ClH/c1-13(15-8-16(26(29,30)31)10-17(9-15)27(32,33)34)40-20-12-37-21(38)11-19(36-24(39)25(2,3)35)23(37)22(20)14-4-6-18(28)7-5-14;/h4-10,13,19-20,22-23H,11-12,35H2,1-3H3,(H,36,39);1H/t13-,19?,20+,22-,23+;/m1./s1.
What are the key properties of 2-amino-N-[(6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]-2-methylpropanamide;hydrochloride?
2-amino-N-[(6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]-2-methylpropanamide;hydrochloride has a molecular weight of 611.99 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]-2-methylpropanamide;hydrochloride is sourced from PubChem (CID 87675786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).