tert-butyl N-acetyl-N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate

C19H28F3N5O6 — CID 168741108

IUPACtert-butyl N-acetyl-N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate
SMILESCC(=O)N(C(=O)OC(C)(C)C)c1cc([N+](=O)[O-])c(N(C)CCN(C)C)nc1OCC(F)(F)F
InChIInChI=1S/C19H28F3N5O6/c1-12(28)26(17(29)33-18(2,3)4)14-10-13(27(30)31)15(25(7)9-8-24(5)6)23-16(14)32-11-19(20,21)22/h10H,8-9,11H2,1-7H3
InChIKeyDHYBSTXVYCYJKZ-UHFFFAOYSA-N
MW479.46 g/mol
LogP3.22
Rot. Bonds8

About tert-butyl N-acetyl-N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate

tert-butyl N-acetyl-N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate (PubChem CID 168741108) has the molecular formula C19H28F3N5O6 and a molecular weight of 479.46 g/mol. Its IUPAC name is tert-butyl N-acetyl-N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-acetyl-N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate
PubChem CID168741108
Molecular FormulaC19H28F3N5O6
Molecular Weight479.46 g/mol
Exact Mass479.20
IUPAC Nametert-butyl N-acetyl-N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate
SMILESCC(=O)N(C(=O)OC(C)(C)C)c1cc([N+](=O)[O-])c(N(C)CCN(C)C)nc1OCC(F)(F)F
InChIInChI=1S/C19H28F3N5O6/c1-12(28)26(17(29)33-18(2,3)4)14-10-13(27(30)31)15(25(7)9-8-24(5)6)23-16(14)32-11-19(20,21)22/h10H,8-9,11H2,1-7H3
InChIKeyDHYBSTXVYCYJKZ-UHFFFAOYSA-N
XLogP3.22
TPSA118.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-acetyl-N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate with MolForge

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Related Compounds

2-N-[2-(dimethylamino)ethyl]-2-N-methyl-3-nitro-6-propan-2-yloxypyridine-2,5-diamine
CID 118861324
2-[methyl-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]amino]ethanol
CID 141419227
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-nitro-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate
CID 168792242
tert-butyl N-[4-(2-hydroxyethyl)-3-nitronaphthalen-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 131869187
5-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid
CID 114403116
tert-butyl N-[4-(2-hydroxyethyl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118034251
tert-butyl N-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamate
CID 69486960
tert-butyl N-(5-fluoro-2-nitrophenyl)-N-methylcarbamate
CID 135346466
tert-butyl N-(2-methoxy-5-nitro-4-pyridinyl)-N-methylcarbamate
CID 178113661
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-2-nitrophenyl]carbamate
CID 154940364
N,N,N'-trimethyl-N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 133356104
tert-butyl N-methyl-N-(2-nitro-5-prop-2-enoxyphenyl)carbamate
CID 139987937

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-acetyl-N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-acetyl-N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate (CID 168741108) is tert-butyl N-acetyl-N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-acetyl-N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-acetyl-N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate is CC(=O)N(C(=O)OC(C)(C)C)c1cc([N+](=O)[O-])c(N(C)CCN(C)C)nc1OCC(F)(F)F.
What is the InChIKey of tert-butyl N-acetyl-N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate?
The InChIKey is DHYBSTXVYCYJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N5O6/c1-12(28)26(17(29)33-18(2,3)4)14-10-13(27(30)31)15(25(7)9-8-24(5)6)23-16(14)32-11-19(20,21)22/h10H,8-9,11H2,1-7H3.
What are the key properties of tert-butyl N-acetyl-N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate?
tert-butyl N-acetyl-N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate has a molecular weight of 479.46 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-acetyl-N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate is sourced from PubChem (CID 168741108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).