ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamate

C29H31F6N3O2 — CID 57486801

IUPACethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamate
SMILESCCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N(CC)CC1CCC1
InChIInChI=1S/C29H31F6N3O2/c1-3-37(16-19-8-7-9-19)26-22(14-21-10-5-6-11-25(21)36-26)18-38(27(39)40-4-2)17-20-12-23(28(30,31)32)15-24(13-20)29(33,34)35/h5-6,10-15,19H,3-4,7-9,16-18H2,1-2H3
InChIKeyXPQZFNLFWBEBAV-UHFFFAOYSA-N
MW567.57 g/mol
LogP8.06
Rot. Bonds9

About ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamate

ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamate (PubChem CID 57486801) has the molecular formula C29H31F6N3O2 and a molecular weight of 567.57 g/mol. Its IUPAC name is ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamate
PubChem CID57486801
Molecular FormulaC29H31F6N3O2
Molecular Weight567.57 g/mol
Exact Mass567.23
IUPAC Nameethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamate
SMILESCCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N(CC)CC1CCC1
InChIInChI=1S/C29H31F6N3O2/c1-3-37(16-19-8-7-9-19)26-22(14-21-10-5-6-11-25(21)36-26)18-38(27(39)40-4-2)17-20-12-23(28(30,31)32)15-24(13-20)29(33,34)35/h5-6,10-15,19H,3-4,7-9,16-18H2,1-2H3
InChIKeyXPQZFNLFWBEBAV-UHFFFAOYSA-N
XLogP8.06
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.57
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamate?
The IUPAC name of ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamate (CID 57486801) is ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamate.
What is the SMILES notation for ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamate?
The canonical SMILES for ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamate is CCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N(CC)CC1CCC1.
What is the InChIKey of ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamate?
The InChIKey is XPQZFNLFWBEBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F6N3O2/c1-3-37(16-19-8-7-9-19)26-22(14-21-10-5-6-11-25(21)36-26)18-38(27(39)40-4-2)17-20-12-23(28(30,31)32)15-24(13-20)29(33,34)35/h5-6,10-15,19H,3-4,7-9,16-18H2,1-2H3.
What are the key properties of ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamate?
ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamate has a molecular weight of 567.57 g/mol, XLogP of 8.06, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclobutylmethyl(ethyl)amino]quinolin-3-yl]methyl]carbamate is sourced from PubChem (CID 57486801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).