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

C28H31F6N3O2 — CID 11541307

IUPACethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[butyl(ethyl)amino]quinolin-3-yl]methyl]carbamate
SMILESCCCCN(CC)c1nc2ccccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OCC
InChIInChI=1S/C28H31F6N3O2/c1-4-7-12-36(5-2)25-21(15-20-10-8-9-11-24(20)35-25)18-37(26(38)39-6-3)17-19-13-22(27(29,30)31)16-23(14-19)28(32,33)34/h8-11,13-16H,4-7,12,17-18H2,1-3H3
InChIKeyBTDIMGSRLPOWKK-UHFFFAOYSA-N
MW555.56 g/mol
LogP8.06
Rot. Bonds10

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

ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[butyl(ethyl)amino]quinolin-3-yl]methyl]carbamate (PubChem CID 11541307) has the molecular formula C28H31F6N3O2 and a molecular weight of 555.56 g/mol. Its IUPAC name is ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[butyl(ethyl)amino]quinolin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[butyl(ethyl)amino]quinolin-3-yl]methyl]carbamate
PubChem CID11541307
Molecular FormulaC28H31F6N3O2
Molecular Weight555.56 g/mol
Exact Mass555.23
IUPAC Nameethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[butyl(ethyl)amino]quinolin-3-yl]methyl]carbamate
SMILESCCCCN(CC)c1nc2ccccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OCC
InChIInChI=1S/C28H31F6N3O2/c1-4-7-12-36(5-2)25-21(15-20-10-8-9-11-24(20)35-25)18-37(26(38)39-6-3)17-19-13-22(27(29,30)31)16-23(14-19)28(32,33)34/h8-11,13-16H,4-7,12,17-18H2,1-3H3
InChIKeyBTDIMGSRLPOWKK-UHFFFAOYSA-N
XLogP8.06
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.56
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

propan-2-yl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-(dimethylamino)-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 70693768
Ethyl 4-(4-phenylquinazolin-2-yl)piperazine-1-carboxylate
CID 3744606
1-(3,6-Dimethyl-quinolin-2-yl)-3-(4-fluoro-benzyl)-imidazolidin-2-one
CID 648799
Ethyl 4-(6-methyl-4-phenylquinazolin-2-yl)piperazine-1-carboxylate
CID 2950708
2-(1-Pyrrolidinyl)-3-[3-(trifluoromethyl)phenyl]quinoline
CID 3784173
Ethyl 4-[6,8-dimethyl-2-(trifluoromethyl)-4-quinazolinyl]-1-piperazinecarboxylate
CID 993364
3-(2-Morpholino-3-phenylquinolin-4-yl)oxazolidin-2-one
CID 24747782
1-[5-(4-Fluorophenyl)-3-(2-morpholin-4-ylquinolin-3-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 127030357
5-(4-Fluorophenyl)-3-(2-morpholin-4-ylquinolin-3-yl)-3,4-dihydropyrazole-2-carbaldehyde
CID 127030659
4-[Acetyl-(3,5-bis-trifluoromethyl-benzyl)-amino]-2-ethyl-7-methyl-3,4-dihydro-2H-[1,8]naphthyridine-1-carboxylic acid isopropyl ester
CID 11541196
CID 46891900
CID 46891900
CID 46891904
CID 46891904

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[butyl(ethyl)amino]quinolin-3-yl]methyl]carbamate?
The IUPAC name of ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[butyl(ethyl)amino]quinolin-3-yl]methyl]carbamate (CID 11541307) is ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[butyl(ethyl)amino]quinolin-3-yl]methyl]carbamate.
What is the SMILES notation for ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[butyl(ethyl)amino]quinolin-3-yl]methyl]carbamate?
The canonical SMILES for ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[butyl(ethyl)amino]quinolin-3-yl]methyl]carbamate is CCCCN(CC)c1nc2ccccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OCC.
What is the InChIKey of ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[butyl(ethyl)amino]quinolin-3-yl]methyl]carbamate?
The InChIKey is BTDIMGSRLPOWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F6N3O2/c1-4-7-12-36(5-2)25-21(15-20-10-8-9-11-24(20)35-25)18-37(26(38)39-6-3)17-19-13-22(27(29,30)31)16-23(14-19)28(32,33)34/h8-11,13-16H,4-7,12,17-18H2,1-3H3.
What are the key properties of ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[butyl(ethyl)amino]quinolin-3-yl]methyl]carbamate?
ethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[butyl(ethyl)amino]quinolin-3-yl]methyl]carbamate has a molecular weight of 555.56 g/mol, XLogP of 8.06, 10 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-[butyl(ethyl)amino]quinolin-3-yl]methyl]carbamate is sourced from PubChem (CID 11541307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).