N-[2-[[(3S,4S)-4-ethoxy-1-[4-hydroxy-4-(5-methyl-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C28H35F3N4O4 — CID 10007668

About N-[2-[[(3S,4S)-4-ethoxy-1-[4-hydroxy-4-(5-methyl-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3S,4S)-4-ethoxy-1-[4-hydroxy-4-(5-methyl-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 10007668) has the molecular formula C28H35F3N4O4 and a molecular weight of 548.61 g/mol. Its IUPAC name is N-[2-[[(3S,4S)-4-ethoxy-1-[4-hydroxy-4-(5-methyl-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[(3S,4S)-4-ethoxy-1-[4-hydroxy-4-(5-methyl-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 10007668
• Molecular Formula: C28H35F3N4O4
• Molecular Weight: 548.61 g/mol
• Exact Mass: 548.26
• IUPAC Name: N-[2-[[(3S,4S)-4-ethoxy-1-[4-hydroxy-4-(5-methyl-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: CCO[C@H]1CN(C2CCC(O)(c3ccc(C)cn3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C28H35F3N4O4/c1-3-39-23-17-35(21-9-11-27(38,12-10-21)24-8-7-18(2)14-32-24)16-22(23)34-25(36)15-33-26(37)19-5-4-6-20(13-19)28(29,30)31/h4-8,13-14,21-23,38H,3,9-12,15-17H2,1-2H3,(H,33,37)(H,34,36)/t21?,22-,23-,27?/m0/s1
• InChIKey: DDGUFECXDQKCFJ-YKUCYRFJSA-N
• XLogP: 3.17
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.61
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3S,4S)-4-ethoxy-1-[4-hydroxy-4-(5-methyl-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[[(3S,4S)-4-ethoxy-1-[4-hydroxy-4-(5-methyl-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 10007668) is N-[2-[[(3S,4S)-4-ethoxy-1-[4-hydroxy-4-(5-methyl-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[[(3S,4S)-4-ethoxy-1-[4-hydroxy-4-(5-methyl-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[[(3S,4S)-4-ethoxy-1-[4-hydroxy-4-(5-methyl-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CCO[C@H]1CN(C2CCC(O)(c3ccc(C)cn3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[2-[[(3S,4S)-4-ethoxy-1-[4-hydroxy-4-(5-methyl-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is DDGUFECXDQKCFJ-YKUCYRFJSA-N. The full InChI is InChI=1S/C28H35F3N4O4/c1-3-39-23-17-35(21-9-11-27(38,12-10-21)24-8-7-18(2)14-32-24)16-22(23)34-25(36)15-33-26(37)19-5-4-6-20(13-19)28(29,30)31/h4-8,13-14,21-23,38H,3,9-12,15-17H2,1-2H3,(H,33,37)(H,34,36)/t21?,22-,23-,27?/m0/s1.

What are the key properties of N-[2-[[(3S,4S)-4-ethoxy-1-[4-hydroxy-4-(5-methyl-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

N-[2-[[(3S,4S)-4-ethoxy-1-[4-hydroxy-4-(5-methyl-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 548.61 g/mol, XLogP of 3.17, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(3S,4S)-4-ethoxy-1-[4-hydroxy-4-(5-methyl-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 10007668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).