tert-butyl N-[(3R,4R)-1-[6-(methylamino)-5-nitro-2-pyridinyl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate

C22H26F3N5O4 — CID 131728649

IUPACtert-butyl N-[(3R,4R)-1-[6-(methylamino)-5-nitro-2-pyridinyl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate
SMILESCNc1nc(N2CC[C@H](c3cc(F)c(F)cc3F)[C@@H](NC(=O)OC(C)(C)C)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H26F3N5O4/c1-22(2,3)34-21(31)27-17-11-29(19-6-5-18(30(32)33)20(26-4)28-19)8-7-12(17)13-9-15(24)16(25)10-14(13)23/h5-6,9-10,12,17H,7-8,11H2,1-4H3,(H,26,28)(H,27,31)/t12-,17+/m1/s1
InChIKeyKOGXQVNUEDYXQM-PXAZEXFGSA-N
MW481.48 g/mol
LogP4.34
Rot. Bonds5

About tert-butyl N-[(3R,4R)-1-[6-(methylamino)-5-nitro-2-pyridinyl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate

tert-butyl N-[(3R,4R)-1-[6-(methylamino)-5-nitro-2-pyridinyl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate (PubChem CID 131728649) has the molecular formula C22H26F3N5O4 and a molecular weight of 481.48 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R)-1-[6-(methylamino)-5-nitro-2-pyridinyl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4R)-1-[6-(methylamino)-5-nitro-2-pyridinyl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate
PubChem CID131728649
Molecular FormulaC22H26F3N5O4
Molecular Weight481.48 g/mol
Exact Mass481.19
IUPAC Nametert-butyl N-[(3R,4R)-1-[6-(methylamino)-5-nitro-2-pyridinyl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate
SMILESCNc1nc(N2CC[C@H](c3cc(F)c(F)cc3F)[C@@H](NC(=O)OC(C)(C)C)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H26F3N5O4/c1-22(2,3)34-21(31)27-17-11-29(19-6-5-18(30(32)33)20(26-4)28-19)8-7-12(17)13-9-15(24)16(25)10-14(13)23/h5-6,9-10,12,17H,7-8,11H2,1-4H3,(H,26,28)(H,27,31)/t12-,17+/m1/s1
InChIKeyKOGXQVNUEDYXQM-PXAZEXFGSA-N
XLogP4.34
TPSA109.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_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-(5-nitro-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 132261122
4-(3-Nitro-pyridin-2-yl)-piperazine-1-carboxylic acid (4-isopropyl-phenyl)-amide
CID 44346426
1-[6-[2-[(6-Amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-difluorophenyl)-3-pyridinyl]-4-methylpiperazin-2-one
CID 156017881
1-[6-[2-[(6-Amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-4-methylpiperazin-2-one
CID 156018771
1-[6-[2-[(6-Amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-phenyl-3-pyridinyl]-4-methylpiperazin-2-one
CID 156020593
Ethyl (6-amino-4-((2-(hydroxyimino)-1-methyl-2-phenylethyl)amino)-5-nitro-2-pyridinyl)carbamate
CID 5932680
methyl N-[6-amino-4-[[(1E)-1-hydroxyimino-1-phenylpropan-2-yl]amino]-5-nitro-2-pyridinyl]carbamate
CID 44347412
Ethyl 6-amino-4-[[diphenylmethyl]amino]-5-nitro-2-pyridinecarbamate
CID 260126
ethyl N-[6-amino-5-nitro-4-(phenethylamino)-2-pyridyl]carbamate
CID 323529
ethyl N-[6-amino-4-[[(2E)-2-hydroxyimino-1-methyl-2-(3-nitrophenyl)ethyl]amino]-5-nitro-2-pyridyl]carbamate
CID 9574447
ethyl N-[2-amino-6-[(2,4-difluorophenyl)methylamino]-3-pyridinyl]carbamate
CID 10426258
ethyl N-[2-amino-6-[2-(4-fluorophenyl)ethylamino]-3-pyridinyl]carbamate
CID 110186486

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4R)-1-[6-(methylamino)-5-nitro-2-pyridinyl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4R)-1-[6-(methylamino)-5-nitro-2-pyridinyl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate (CID 131728649) is tert-butyl N-[(3R,4R)-1-[6-(methylamino)-5-nitro-2-pyridinyl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4R)-1-[6-(methylamino)-5-nitro-2-pyridinyl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4R)-1-[6-(methylamino)-5-nitro-2-pyridinyl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate is CNc1nc(N2CC[C@H](c3cc(F)c(F)cc3F)[C@@H](NC(=O)OC(C)(C)C)C2)ccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[(3R,4R)-1-[6-(methylamino)-5-nitro-2-pyridinyl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate?
The InChIKey is KOGXQVNUEDYXQM-PXAZEXFGSA-N. The full InChI is InChI=1S/C22H26F3N5O4/c1-22(2,3)34-21(31)27-17-11-29(19-6-5-18(30(32)33)20(26-4)28-19)8-7-12(17)13-9-15(24)16(25)10-14(13)23/h5-6,9-10,12,17H,7-8,11H2,1-4H3,(H,26,28)(H,27,31)/t12-,17+/m1/s1.
What are the key properties of tert-butyl N-[(3R,4R)-1-[6-(methylamino)-5-nitro-2-pyridinyl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate?
tert-butyl N-[(3R,4R)-1-[6-(methylamino)-5-nitro-2-pyridinyl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate has a molecular weight of 481.48 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4R)-1-[6-(methylamino)-5-nitro-2-pyridinyl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 131728649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).