2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl chloride;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3,4,5-trifluoroaniline

C44H43Cl3F6N6O8 — CID 164976098

About 2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl chloride;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3,4,5-trifluoroaniline

2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl chloride;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3,4,5-trifluoroaniline (PubChem CID 164976098) has the molecular formula C44H43Cl3F6N6O8 and a molecular weight of 1004.21 g/mol. Its IUPAC name is 2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl chloride;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3,4,5-trifluoroaniline.

Molecular Properties

• Compound Name: 2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl chloride;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3,4,5-trifluoroaniline
• PubChem CID: 164976098
• Molecular Formula: C44H43Cl3F6N6O8
• Molecular Weight: 1004.21 g/mol
• Exact Mass: 1002.21
• IUPAC Name: 2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl chloride;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3,4,5-trifluoroaniline
• SMILES: CC1(NC(=O)C(=O)c2c(Cl)c(C(=O)Cl)c3n2CCC3)CCOCC1.CC1(NC(=O)C(=O)c2c(Cl)c(C(=O)Nc3cc(F)c(F)c(F)c3)c3n2CCC3)CCOCC1.Nc1cc(F)c(F)c(F)c1
• InChI: InChI=1S/C22H21ClF3N3O4.C16H18Cl2N2O4.C6H4F3N/c1-22(4-7-33-8-5-22)28-21(32)19(30)18-16(23)15(14-3-2-6-29(14)18)20(31)27-11-9-12(24)17(26)13(25)10-11;1-16(4-7-24-8-5-16)19-15(23)13(21)12-11(17)10(14(18)22)9-3-2-6-20(9)12;7-4-1-3(10)2-5(8)6(4)9/h9-10H,2-8H2,1H3,(H,27,31)(H,28,32);2-8H2,1H3,(H,19,23);1-2H,10H2
• InChIKey: DUMKSGDSUXPCTG-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 192.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.21
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl chloride;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3,4,5-trifluoroaniline?

The IUPAC name of 2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl chloride;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3,4,5-trifluoroaniline (CID 164976098) is 2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl chloride;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3,4,5-trifluoroaniline.

What is the SMILES notation for 2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl chloride;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3,4,5-trifluoroaniline?

The canonical SMILES for 2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl chloride;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3,4,5-trifluoroaniline is CC1(NC(=O)C(=O)c2c(Cl)c(C(=O)Cl)c3n2CCC3)CCOCC1.CC1(NC(=O)C(=O)c2c(Cl)c(C(=O)Nc3cc(F)c(F)c(F)c3)c3n2CCC3)CCOCC1.Nc1cc(F)c(F)c(F)c1.

What is the InChIKey of 2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl chloride;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3,4,5-trifluoroaniline?

The InChIKey is DUMKSGDSUXPCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3O4.C16H18Cl2N2O4.C6H4F3N/c1-22(4-7-33-8-5-22)28-21(32)19(30)18-16(23)15(14-3-2-6-29(14)18)20(31)27-11-9-12(24)17(26)13(25)10-11;1-16(4-7-24-8-5-16)19-15(23)13(21)12-11(17)10(14(18)22)9-3-2-6-20(9)12;7-4-1-3(10)2-5(8)6(4)9/h9-10H,2-8H2,1H3,(H,27,31)(H,28,32);2-8H2,1H3,(H,19,23);1-2H,10H2.

What are the key properties of 2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl chloride;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3,4,5-trifluoroaniline?

2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl chloride;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3,4,5-trifluoroaniline has a molecular weight of 1004.21 g/mol, XLogP of 7.65, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl chloride;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-1-carboxamide;3,4,5-trifluoroaniline is sourced from PubChem (CID 164976098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).