2-(ethylcarbamoylamino)-N-[(3S)-1-[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-5-(trifluoromethyl)benzamide

C27H40F3N5O4 — CID 68770891

About 2-(ethylcarbamoylamino)-N-[(3S)-1-[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-5-(trifluoromethyl)benzamide

2-(ethylcarbamoylamino)-N-[(3S)-1-[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-5-(trifluoromethyl)benzamide (PubChem CID 68770891) has the molecular formula C27H40F3N5O4 and a molecular weight of 555.64 g/mol. Its IUPAC name is 2-(ethylcarbamoylamino)-N-[(3S)-1-[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-(ethylcarbamoylamino)-N-[(3S)-1-[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-5-(trifluoromethyl)benzamide
• PubChem CID: 68770891
• Molecular Formula: C27H40F3N5O4
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.30
• IUPAC Name: 2-(ethylcarbamoylamino)-N-[(3S)-1-[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-5-(trifluoromethyl)benzamide
• SMILES: CCNC(=O)Nc1ccc(C(F)(F)F)cc1C(=O)N[C@H]1CCN([C@H]2CC[C@@H](N(C)C(C)C)C[C@H]2COC)C1=O
• InChI: InChI=1S/C27H40F3N5O4/c1-6-31-26(38)33-21-9-7-18(27(28,29)30)14-20(21)24(36)32-22-11-12-35(25(22)37)23-10-8-19(34(4)16(2)3)13-17(23)15-39-5/h7,9,14,16-17,19,22-23H,6,8,10-13,15H2,1-5H3,(H,32,36)(H2,31,33,38)/t17-,19+,22-,23-/m0/s1
• InChIKey: DAGJQQQPIJRRQT-IHIBHSRISA-N
• XLogP: 3.70
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(ethylcarbamoylamino)-N-[(3S)-1-[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-5-(trifluoromethyl)benzamide?

The IUPAC name of 2-(ethylcarbamoylamino)-N-[(3S)-1-[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-5-(trifluoromethyl)benzamide (CID 68770891) is 2-(ethylcarbamoylamino)-N-[(3S)-1-[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for 2-(ethylcarbamoylamino)-N-[(3S)-1-[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-5-(trifluoromethyl)benzamide?

The canonical SMILES for 2-(ethylcarbamoylamino)-N-[(3S)-1-[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-5-(trifluoromethyl)benzamide is CCNC(=O)Nc1ccc(C(F)(F)F)cc1C(=O)N[C@H]1CCN([C@H]2CC[C@@H](N(C)C(C)C)C[C@H]2COC)C1=O.

What is the InChIKey of 2-(ethylcarbamoylamino)-N-[(3S)-1-[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-5-(trifluoromethyl)benzamide?

The InChIKey is DAGJQQQPIJRRQT-IHIBHSRISA-N. The full InChI is InChI=1S/C27H40F3N5O4/c1-6-31-26(38)33-21-9-7-18(27(28,29)30)14-20(21)24(36)32-22-11-12-35(25(22)37)23-10-8-19(34(4)16(2)3)13-17(23)15-39-5/h7,9,14,16-17,19,22-23H,6,8,10-13,15H2,1-5H3,(H,32,36)(H2,31,33,38)/t17-,19+,22-,23-/m0/s1.

What are the key properties of 2-(ethylcarbamoylamino)-N-[(3S)-1-[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-5-(trifluoromethyl)benzamide?

2-(ethylcarbamoylamino)-N-[(3S)-1-[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 555.64 g/mol, XLogP of 3.70, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(ethylcarbamoylamino)-N-[(3S)-1-[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 68770891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).