tert-butyl (NE)-N-[[4-[[5-nitro-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]amino]cyclohexyl]methylidene]carbamate

C19H26F3N5O4 — CID 172598633

IUPACtert-butyl (NE)-N-[[4-[[5-nitro-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]amino]cyclohexyl]methylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C/C1CCC(Nc2cc(NCC(F)(F)F)c([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C19H26F3N5O4/c1-18(2,3)31-17(28)24-9-12-4-6-13(7-5-12)26-16-8-14(25-11-19(20,21)22)15(10-23-16)27(29)30/h8-10,12-13H,4-7,11H2,1-3H3,(H2,23,25,26)/b24-9+
InChIKeyQYFKWSZGSCXRCU-PGGKNCGUSA-N
MW445.44 g/mol
LogP4.94
Rot. Bonds6

About tert-butyl (NE)-N-[[4-[[5-nitro-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]amino]cyclohexyl]methylidene]carbamate

tert-butyl (NE)-N-[[4-[[5-nitro-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]amino]cyclohexyl]methylidene]carbamate (PubChem CID 172598633) has the molecular formula C19H26F3N5O4 and a molecular weight of 445.44 g/mol. Its IUPAC name is tert-butyl (NE)-N-[[4-[[5-nitro-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]amino]cyclohexyl]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NE)-N-[[4-[[5-nitro-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]amino]cyclohexyl]methylidene]carbamate
PubChem CID172598633
Molecular FormulaC19H26F3N5O4
Molecular Weight445.44 g/mol
Exact Mass445.19
IUPAC Nametert-butyl (NE)-N-[[4-[[5-nitro-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]amino]cyclohexyl]methylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C/C1CCC(Nc2cc(NCC(F)(F)F)c([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C19H26F3N5O4/c1-18(2,3)31-17(28)24-9-12-4-6-13(7-5-12)26-16-8-14(25-11-19(20,21)22)15(10-23-16)27(29)30/h8-10,12-13H,4-7,11H2,1-3H3,(H2,23,25,26)/b24-9+
InChIKeyQYFKWSZGSCXRCU-PGGKNCGUSA-N
XLogP4.94
TPSA118.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine
CID 133343060
4-[[2-[(2-hydroxy-2-methylpropyl)amino]-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 66728733
tert-butyl 4-[4-[[5-nitro-2-(2-piperidin-1-ylethoxy)-4-pyridinyl]amino]cyclohexanecarbonyl]piperazine-1-carboxylate
CID 66728670
4-N-(2,2-difluoroethyl)-2-N-(1,4-dioxaspiro[4.5]decan-8-yl)-5-nitropyridine-2,4-diamine
CID 177245902
4-methyl-5-nitro-N-(4-propylcyclohexyl)pyridin-2-amine
CID 79173963
tert-butyl 3-(5-methyl-2-nitroanilino)azetidine-1-carboxylate
CID 103748376
3-methoxy-1-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]propan-1-one
CID 133376904
tert-butyl pyrrolidine-1-carboxylate;2-N-methyl-5-nitro-4-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine
CID 143804204
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
N-(1-ethylpiperidin-4-yl)-5-methyl-4-nitropyridin-2-amine
CID 83268812
tert-butyl 3-[(3-nitro-4-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 129032001
tert-butyl N-[4-(2-nitroanilino)cyclohexyl]carbamate
CID 59135470

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NE)-N-[[4-[[5-nitro-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]amino]cyclohexyl]methylidene]carbamate?
The IUPAC name of tert-butyl (NE)-N-[[4-[[5-nitro-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]amino]cyclohexyl]methylidene]carbamate (CID 172598633) is tert-butyl (NE)-N-[[4-[[5-nitro-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]amino]cyclohexyl]methylidene]carbamate.
What is the SMILES notation for tert-butyl (NE)-N-[[4-[[5-nitro-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]amino]cyclohexyl]methylidene]carbamate?
The canonical SMILES for tert-butyl (NE)-N-[[4-[[5-nitro-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]amino]cyclohexyl]methylidene]carbamate is CC(C)(C)OC(=O)/N=C/C1CCC(Nc2cc(NCC(F)(F)F)c([N+](=O)[O-])cn2)CC1.
What is the InChIKey of tert-butyl (NE)-N-[[4-[[5-nitro-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]amino]cyclohexyl]methylidene]carbamate?
The InChIKey is QYFKWSZGSCXRCU-PGGKNCGUSA-N. The full InChI is InChI=1S/C19H26F3N5O4/c1-18(2,3)31-17(28)24-9-12-4-6-13(7-5-12)26-16-8-14(25-11-19(20,21)22)15(10-23-16)27(29)30/h8-10,12-13H,4-7,11H2,1-3H3,(H2,23,25,26)/b24-9+.
What are the key properties of tert-butyl (NE)-N-[[4-[[5-nitro-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]amino]cyclohexyl]methylidene]carbamate?
tert-butyl (NE)-N-[[4-[[5-nitro-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]amino]cyclohexyl]methylidene]carbamate has a molecular weight of 445.44 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NE)-N-[[4-[[5-nitro-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]amino]cyclohexyl]methylidene]carbamate is sourced from PubChem (CID 172598633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).