4-[2-[(2S)-4-[naphthalen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]cyclohexane-1-carboxamide

C34H40F3N3O2 — CID 58742009

About 4-[2-[(2S)-4-[naphthalen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]cyclohexane-1-carboxamide

4-[2-[(2S)-4-[naphthalen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]cyclohexane-1-carboxamide (PubChem CID 58742009) has the molecular formula C34H40F3N3O2 and a molecular weight of 579.71 g/mol. Its IUPAC name is 4-[2-[(2S)-4-[naphthalen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[(2S)-4-[naphthalen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]cyclohexane-1-carboxamide
• PubChem CID: 58742009
• Molecular Formula: C34H40F3N3O2
• Molecular Weight: 579.71 g/mol
• Exact Mass: 579.31
• IUPAC Name: 4-[2-[(2S)-4-[naphthalen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]cyclohexane-1-carboxamide
• SMILES: CC(C)[C@H]1CN(C(c2ccc(C(F)(F)F)cc2)c2cccc3ccccc23)CCN1C(=O)CC1CCC(C(N)=O)CC1
• InChI: InChI=1S/C34H40F3N3O2/c1-22(2)30-21-39(18-19-40(30)31(41)20-23-10-12-26(13-11-23)33(38)42)32(25-14-16-27(17-15-25)34(35,36)37)29-9-5-7-24-6-3-4-8-28(24)29/h3-9,14-17,22-23,26,30,32H,10-13,18-21H2,1-2H3,(H2,38,42)/t23?,26?,30-,32?/m1/s1
• InChIKey: PWXHTQAKOCLXLK-YDVQXVHDSA-N
• XLogP: 6.80
• TPSA: 66.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.71
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S)-4-[naphthalen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]cyclohexane-1-carboxamide?

The IUPAC name of 4-[2-[(2S)-4-[naphthalen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]cyclohexane-1-carboxamide (CID 58742009) is 4-[2-[(2S)-4-[naphthalen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-[2-[(2S)-4-[naphthalen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-[2-[(2S)-4-[naphthalen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]cyclohexane-1-carboxamide is CC(C)[C@H]1CN(C(c2ccc(C(F)(F)F)cc2)c2cccc3ccccc23)CCN1C(=O)CC1CCC(C(N)=O)CC1.

What is the InChIKey of 4-[2-[(2S)-4-[naphthalen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]cyclohexane-1-carboxamide?

The InChIKey is PWXHTQAKOCLXLK-YDVQXVHDSA-N. The full InChI is InChI=1S/C34H40F3N3O2/c1-22(2)30-21-39(18-19-40(30)31(41)20-23-10-12-26(13-11-23)33(38)42)32(25-14-16-27(17-15-25)34(35,36)37)29-9-5-7-24-6-3-4-8-28(24)29/h3-9,14-17,22-23,26,30,32H,10-13,18-21H2,1-2H3,(H2,38,42)/t23?,26?,30-,32?/m1/s1.

What are the key properties of 4-[2-[(2S)-4-[naphthalen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]cyclohexane-1-carboxamide?

4-[2-[(2S)-4-[naphthalen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]cyclohexane-1-carboxamide has a molecular weight of 579.71 g/mol, XLogP of 6.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2S)-4-[naphthalen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 58742009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).