tert-butyl N-[1-ethyl-4-(trifluoromethyl)isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C22H27F3N2O4 — CID 146565709

IUPACtert-butyl N-[1-ethyl-4-(trifluoromethyl)isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCCc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(C(F)(F)F)c2ccccc12
InChIInChI=1S/C22H27F3N2O4/c1-8-15-13-11-9-10-12-14(13)16(22(23,24)25)17(26-15)27(18(28)30-20(2,3)4)19(29)31-21(5,6)7/h9-12H,8H2,1-7H3
InChIKeyCOTRTVVSIBSFQQ-UHFFFAOYSA-N
MW440.46 g/mol
LogP6.49
Rot. Bonds2

About tert-butyl N-[1-ethyl-4-(trifluoromethyl)isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[1-ethyl-4-(trifluoromethyl)isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 146565709) has the molecular formula C22H27F3N2O4 and a molecular weight of 440.46 g/mol. Its IUPAC name is tert-butyl N-[1-ethyl-4-(trifluoromethyl)isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-ethyl-4-(trifluoromethyl)isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID146565709
Molecular FormulaC22H27F3N2O4
Molecular Weight440.46 g/mol
Exact Mass440.19
IUPAC Nametert-butyl N-[1-ethyl-4-(trifluoromethyl)isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCCc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(C(F)(F)F)c2ccccc12
InChIInChI=1S/C22H27F3N2O4/c1-8-15-13-11-9-10-12-14(13)16(22(23,24)25)17(26-15)27(18(28)30-20(2,3)4)19(29)31-21(5,6)7/h9-12H,8H2,1-7H3
InChIKeyCOTRTVVSIBSFQQ-UHFFFAOYSA-N
XLogP6.49
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.46
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-ethyl-4-(trifluoromethyl)isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-quinazolin-4-ylcarbamate
CID 174779366
tert-butyl N-[2-(hydroxymethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121232071
tert-butyl N-(3,6-dichloro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 146285398
tert-butyl N-(6-fluoro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58402559
tert-butyl N-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 141074386
tert-butyl N-benzyl-N-[(8-hydroxy-3,4-dimethylquinolin-2-yl)methyl]carbamate
CID 135053090
tert-butyl N-(7-methylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58972974
tert-butyl N-(3-methoxy-6-propanoyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 59376527
tert-butyl N-(6-ethyl-2-pyridinyl)-N-methylcarbamate
CID 58695834
tert-butyl N-phenyl-N-(trifluoromethyl)carbamate
CID 69487497
tert-butyl N-[2-[2-ethyl-6-(4-fluoropiperidin-1-yl)-3-pyridinyl]ethyl]-N-propylcarbamate
CID 143612190
tert-butyl N-(3-ethynyl-5-phenylpyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 59471888

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-ethyl-4-(trifluoromethyl)isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[1-ethyl-4-(trifluoromethyl)isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 146565709) is tert-butyl N-[1-ethyl-4-(trifluoromethyl)isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-ethyl-4-(trifluoromethyl)isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[1-ethyl-4-(trifluoromethyl)isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CCc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(C(F)(F)F)c2ccccc12.
What is the InChIKey of tert-butyl N-[1-ethyl-4-(trifluoromethyl)isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is COTRTVVSIBSFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O4/c1-8-15-13-11-9-10-12-14(13)16(22(23,24)25)17(26-15)27(18(28)30-20(2,3)4)19(29)31-21(5,6)7/h9-12H,8H2,1-7H3.
What are the key properties of tert-butyl N-[1-ethyl-4-(trifluoromethyl)isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[1-ethyl-4-(trifluoromethyl)isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 440.46 g/mol, XLogP of 6.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-ethyl-4-(trifluoromethyl)isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 146565709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).