methyl (1S,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate

C24H32F3N3O4 — CID 68767859

About methyl (1S,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate

methyl (1S,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate (PubChem CID 68767859) has the molecular formula C24H32F3N3O4 and a molecular weight of 483.53 g/mol. Its IUPAC name is methyl (1S,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate
• PubChem CID: 68767859
• Molecular Formula: C24H32F3N3O4
• Molecular Weight: 483.53 g/mol
• Exact Mass: 483.23
• IUPAC Name: methyl (1S,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate
• SMILES: COC(=O)[C@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CCC(NC(=O)c2cccc(C(F)(F)F)c2)C1=O
• InChI: InChI=1S/C24H32F3N3O4/c1-14(2)29(3)17-8-9-20(18(13-17)23(33)34-4)30-11-10-19(22(30)32)28-21(31)15-6-5-7-16(12-15)24(25,26)27/h5-7,12,14,17-20H,8-11,13H2,1-4H3,(H,28,31)/t17-,18+,19?,20+/m1/s1
• InChIKey: YDHXMJINFVSQPV-FBUBALKHSA-N
• XLogP: 3.09
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.53
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate?

The IUPAC name of methyl (1S,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate (CID 68767859) is methyl (1S,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate.

What is the SMILES notation for methyl (1S,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate?

The canonical SMILES for methyl (1S,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate is COC(=O)[C@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CCC(NC(=O)c2cccc(C(F)(F)F)c2)C1=O.

What is the InChIKey of methyl (1S,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate?

The InChIKey is YDHXMJINFVSQPV-FBUBALKHSA-N. The full InChI is InChI=1S/C24H32F3N3O4/c1-14(2)29(3)17-8-9-20(18(13-17)23(33)34-4)30-11-10-19(22(30)32)28-21(31)15-6-5-7-16(12-15)24(25,26)27/h5-7,12,14,17-20H,8-11,13H2,1-4H3,(H,28,31)/t17-,18+,19?,20+/m1/s1.

What are the key properties of methyl (1S,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate?

methyl (1S,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate has a molecular weight of 483.53 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 68767859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).