ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[4-(cyclohexylmethyl)piperazin-1-yl]quinolin-3-yl]methyl]carbamate

C33H38F6N4O2 — CID 57486791

About ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[4-(cyclohexylmethyl)piperazin-1-yl]quinolin-3-yl]methyl]carbamate

ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[4-(cyclohexylmethyl)piperazin-1-yl]quinolin-3-yl]methyl]carbamate (PubChem CID 57486791) has the molecular formula C33H38F6N4O2 and a molecular weight of 636.68 g/mol. Its IUPAC name is ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[4-(cyclohexylmethyl)piperazin-1-yl]quinolin-3-yl]methyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[4-(cyclohexylmethyl)piperazin-1-yl]quinolin-3-yl]methyl]carbamate
• PubChem CID: 57486791
• Molecular Formula: C33H38F6N4O2
• Molecular Weight: 636.68 g/mol
• Exact Mass: 636.29
• IUPAC Name: ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[4-(cyclohexylmethyl)piperazin-1-yl]quinolin-3-yl]methyl]carbamate
• SMILES: CCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N1CCN(CC2CCCCC2)CC1
• InChI: InChI=1S/C33H38F6N4O2/c1-2-45-31(44)43(21-24-16-27(32(34,35)36)19-28(17-24)33(37,38)39)22-26-18-25-10-6-7-11-29(25)40-30(26)42-14-12-41(13-15-42)20-23-8-4-3-5-9-23/h6-7,10-11,16-19,23H,2-5,8-9,12-15,20-22H2,1H3
• InChIKey: KQBCDCCOBIJZMN-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 48.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.68
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[4-(cyclohexylmethyl)piperazin-1-yl]quinolin-3-yl]methyl]carbamate?

The IUPAC name of ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[4-(cyclohexylmethyl)piperazin-1-yl]quinolin-3-yl]methyl]carbamate (CID 57486791) is ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[4-(cyclohexylmethyl)piperazin-1-yl]quinolin-3-yl]methyl]carbamate.

What is the SMILES notation for ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[4-(cyclohexylmethyl)piperazin-1-yl]quinolin-3-yl]methyl]carbamate?

The canonical SMILES for ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[4-(cyclohexylmethyl)piperazin-1-yl]quinolin-3-yl]methyl]carbamate is CCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N1CCN(CC2CCCCC2)CC1.

What is the InChIKey of ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[4-(cyclohexylmethyl)piperazin-1-yl]quinolin-3-yl]methyl]carbamate?

The InChIKey is KQBCDCCOBIJZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F6N4O2/c1-2-45-31(44)43(21-24-16-27(32(34,35)36)19-28(17-24)33(37,38)39)22-26-18-25-10-6-7-11-29(25)40-30(26)42-14-12-41(13-15-42)20-23-8-4-3-5-9-23/h6-7,10-11,16-19,23H,2-5,8-9,12-15,20-22H2,1H3.

What are the key properties of ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[4-(cyclohexylmethyl)piperazin-1-yl]quinolin-3-yl]methyl]carbamate?

ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[4-(cyclohexylmethyl)piperazin-1-yl]quinolin-3-yl]methyl]carbamate has a molecular weight of 636.68 g/mol, XLogP of 8.13, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[4-(cyclohexylmethyl)piperazin-1-yl]quinolin-3-yl]methyl]carbamate is sourced from PubChem (CID 57486791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).