N-[2-[[(3S,4S)-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-4-ethoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C29H33F3N4O4 — CID 10030662

About N-[2-[[(3S,4S)-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-4-ethoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3S,4S)-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-4-ethoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 10030662) has the molecular formula C29H33F3N4O4 and a molecular weight of 558.60 g/mol. Its IUPAC name is N-[2-[[(3S,4S)-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-4-ethoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[(3S,4S)-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-4-ethoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 10030662
• Molecular Formula: C29H33F3N4O4
• Molecular Weight: 558.60 g/mol
• Exact Mass: 558.25
• IUPAC Name: N-[2-[[(3S,4S)-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-4-ethoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: CCO[C@H]1CN(C2CCC(O)(c3cccc(C#N)c3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C29H33F3N4O4/c1-2-40-25-18-36(23-9-11-28(39,12-10-23)21-7-3-5-19(13-21)15-33)17-24(25)35-26(37)16-34-27(38)20-6-4-8-22(14-20)29(30,31)32/h3-8,13-14,23-25,39H,2,9-12,16-18H2,1H3,(H,34,38)(H,35,37)/t23?,24-,25-,28?/m0/s1
• InChIKey: JZKULUHDUIKXEK-IOXNAGQWSA-N
• XLogP: 3.34
• TPSA: 114.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.60
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3S,4S)-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-4-ethoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[[(3S,4S)-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-4-ethoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 10030662) is N-[2-[[(3S,4S)-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-4-ethoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[[(3S,4S)-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-4-ethoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[[(3S,4S)-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-4-ethoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CCO[C@H]1CN(C2CCC(O)(c3cccc(C#N)c3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[2-[[(3S,4S)-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-4-ethoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is JZKULUHDUIKXEK-IOXNAGQWSA-N. The full InChI is InChI=1S/C29H33F3N4O4/c1-2-40-25-18-36(23-9-11-28(39,12-10-23)21-7-3-5-19(13-21)15-33)17-24(25)35-26(37)16-34-27(38)20-6-4-8-22(14-20)29(30,31)32/h3-8,13-14,23-25,39H,2,9-12,16-18H2,1H3,(H,34,38)(H,35,37)/t23?,24-,25-,28?/m0/s1.

What are the key properties of N-[2-[[(3S,4S)-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-4-ethoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

N-[2-[[(3S,4S)-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-4-ethoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 558.60 g/mol, XLogP of 3.34, 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)-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-4-ethoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 10030662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).