tert-butyl N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]carbamate

C21H26F3N3O2 — CID 163267387

IUPACtert-butyl N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(Nc2cc(C(F)(F)F)nc3ccccc23)CC1
InChIInChI=1S/C21H26F3N3O2/c1-20(2,3)29-19(28)26-14-10-8-13(9-11-14)25-17-12-18(21(22,23)24)27-16-7-5-4-6-15(16)17/h4-7,12-14H,8-11H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyGQIZFTRDCTUYIF-UHFFFAOYSA-N
MW409.45 g/mol
LogP5.50
Rot. Bonds3

About tert-butyl N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]carbamate (PubChem CID 163267387) has the molecular formula C21H26F3N3O2 and a molecular weight of 409.45 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]carbamate
PubChem CID163267387
Molecular FormulaC21H26F3N3O2
Molecular Weight409.45 g/mol
Exact Mass409.20
IUPAC Nametert-butyl N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(Nc2cc(C(F)(F)F)nc3ccccc23)CC1
InChIInChI=1S/C21H26F3N3O2/c1-20(2,3)29-19(28)26-14-10-8-13(9-11-14)25-17-12-18(21(22,23)24)27-16-7-5-4-6-15(16)17/h4-7,12-14H,8-11H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyGQIZFTRDCTUYIF-UHFFFAOYSA-N
XLogP5.50
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.45
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide
CID 163267255
2-ethyl-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide
CID 163267188
2-phenyl-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]butanamide
CID 163266929
2-fluoro-6-methyl-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide
CID 163267200
2-(dimethylamino)-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyridine-4-carboxamide
CID 163267072
cesium;carbanide;5-chloro-2-methoxy-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide
CID 163267053
tert-butyl N-[4-(2-hydroxyanilino)cyclohexyl]carbamate
CID 90064993
N-[4-[[2-(2-fluoropropan-2-yl)quinolin-4-yl]amino]cyclohexyl]-1-benzofuran-3-carboxamide
CID 167099214
tert-butyl N-[4-(1H-benzimidazol-2-ylamino)cyclohexyl]carbamate
CID 133410404
2-chloro-N-[4-[[[2-(trifluoromethyl)quinolin-4-yl]amino]methyl]cyclohexyl]benzamide
CID 163267336
6-methyl-N-[4-[[[2-(trifluoromethyl)quinolin-4-yl]amino]methyl]cyclohexyl]pyridine-2-carboxamide
CID 167031430
5-(trifluoromethyl)-N-[4-[[[2-(trifluoromethyl)quinolin-4-yl]amino]methyl]cyclohexyl]thiophene-2-carboxamide
CID 167031403

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]carbamate (CID 163267387) is tert-butyl N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(Nc2cc(C(F)(F)F)nc3ccccc23)CC1.
What is the InChIKey of tert-butyl N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]carbamate?
The InChIKey is GQIZFTRDCTUYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O2/c1-20(2,3)29-19(28)26-14-10-8-13(9-11-14)25-17-12-18(21(22,23)24)27-16-7-5-4-6-15(16)17/h4-7,12-14H,8-11H2,1-3H3,(H,25,27)(H,26,28).
What are the key properties of tert-butyl N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]carbamate has a molecular weight of 409.45 g/mol, XLogP of 5.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 163267387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).