tert-butyl pyrrolidine-1-carboxylate;2-N-methyl-5-nitro-4-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine

C23H30F3N5O5 — CID 143804204

IUPACtert-butyl pyrrolidine-1-carboxylate;2-N-methyl-5-nitro-4-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine
SMILESCC(C)(C)OC(=O)N1CCCC1.CNc1cc(NCc2ccccc2OC(F)(F)F)c([N+](=O)[O-])cn1
InChIInChI=1S/C14H13F3N4O3.C9H17NO2/c1-18-13-6-10(11(8-20-13)21(22)23)19-7-9-4-2-3-5-12(9)24-14(15,16)17;1-9(2,3)12-8(11)10-6-4-5-7-10/h2-6,8H,7H2,1H3,(H2,18,19,20);4-7H2,1-3H3
InChIKeyLUYLSKUGCNFXAE-UHFFFAOYSA-N
MW513.52 g/mol
LogP5.56
Rot. Bonds6

About tert-butyl pyrrolidine-1-carboxylate;2-N-methyl-5-nitro-4-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine

tert-butyl pyrrolidine-1-carboxylate;2-N-methyl-5-nitro-4-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine (PubChem CID 143804204) has the molecular formula C23H30F3N5O5 and a molecular weight of 513.52 g/mol. Its IUPAC name is tert-butyl pyrrolidine-1-carboxylate;2-N-methyl-5-nitro-4-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine.

Molecular Properties

Compound Nametert-butyl pyrrolidine-1-carboxylate;2-N-methyl-5-nitro-4-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine
PubChem CID143804204
Molecular FormulaC23H30F3N5O5
Molecular Weight513.52 g/mol
Exact Mass513.22
IUPAC Nametert-butyl pyrrolidine-1-carboxylate;2-N-methyl-5-nitro-4-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine
SMILESCC(C)(C)OC(=O)N1CCCC1.CNc1cc(NCc2ccccc2OC(F)(F)F)c([N+](=O)[O-])cn1
InChIInChI=1S/C14H13F3N4O3.C9H17NO2/c1-18-13-6-10(11(8-20-13)21(22)23)19-7-9-4-2-3-5-12(9)24-14(15,16)17;1-9(2,3)12-8(11)10-6-4-5-7-10/h2-6,8H,7H2,1H3,(H2,18,19,20);4-7H2,1-3H3
InChIKeyLUYLSKUGCNFXAE-UHFFFAOYSA-N
XLogP5.56
TPSA118.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.52
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine
CID 11951077
tert-butyl pyrrolidine-1-carboxylate;2-nitro-4-(trifluoromethyl)phenol
CID 145268921
tert-butyl 4-hydroxy-4-[2-(trifluoromethoxy)phenyl]azepane-1-carboxylate
CID 90061321
(2S)-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide
CID 69337617
tert-butyl (3R)-3-[3-[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]-2-oxopropyl]pyrrolidine-1-carboxylate
CID 58325280
N-[(2-methoxyphenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 79173429
tert-butyl 4-(5-fluoro-2-nitrobenzoyl)-1,4-diazepane-1-carboxylate
CID 113229626
tert-butyl 4-[4-[[5-nitro-2-(2-piperidin-1-ylethoxy)-4-pyridinyl]amino]cyclohexanecarbonyl]piperazine-1-carboxylate
CID 66728670
tert-butyl (3R)-3-[(2-nitrophenyl)methylamino]pyrrolidine-1-carboxylate
CID 129194777
4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;dichloromethane;methane;methanesulfonyl chloride;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide
CID 160837774
4-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]methyl]-3-nitrobenzoic acid
CID 174372630
tert-butyl N-[3-oxo-3-[[2-(trifluoromethoxy)phenyl]methylamino]propyl]carbamate
CID 34555299

Frequently Asked Questions

What is the IUPAC name of tert-butyl pyrrolidine-1-carboxylate;2-N-methyl-5-nitro-4-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine?
The IUPAC name of tert-butyl pyrrolidine-1-carboxylate;2-N-methyl-5-nitro-4-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine (CID 143804204) is tert-butyl pyrrolidine-1-carboxylate;2-N-methyl-5-nitro-4-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine.
What is the SMILES notation for tert-butyl pyrrolidine-1-carboxylate;2-N-methyl-5-nitro-4-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine?
The canonical SMILES for tert-butyl pyrrolidine-1-carboxylate;2-N-methyl-5-nitro-4-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine is CC(C)(C)OC(=O)N1CCCC1.CNc1cc(NCc2ccccc2OC(F)(F)F)c([N+](=O)[O-])cn1.
What is the InChIKey of tert-butyl pyrrolidine-1-carboxylate;2-N-methyl-5-nitro-4-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine?
The InChIKey is LUYLSKUGCNFXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O3.C9H17NO2/c1-18-13-6-10(11(8-20-13)21(22)23)19-7-9-4-2-3-5-12(9)24-14(15,16)17;1-9(2,3)12-8(11)10-6-4-5-7-10/h2-6,8H,7H2,1H3,(H2,18,19,20);4-7H2,1-3H3.
What are the key properties of tert-butyl pyrrolidine-1-carboxylate;2-N-methyl-5-nitro-4-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine?
tert-butyl pyrrolidine-1-carboxylate;2-N-methyl-5-nitro-4-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine has a molecular weight of 513.52 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl pyrrolidine-1-carboxylate;2-N-methyl-5-nitro-4-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine is sourced from PubChem (CID 143804204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).