4-(cyclopropylamino)-3-nitro-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide

C18H17F3N4O4 — CID 46424299

IUPAC4-(cyclopropylamino)-3-nitro-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide
SMILESO=C(NCc1cccnc1OCC(F)(F)F)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17F3N4O4/c19-18(20,21)10-29-17-12(2-1-7-22-17)9-23-16(26)11-3-6-14(24-13-4-5-13)15(8-11)25(27)28/h1-3,6-8,13,24H,4-5,9-10H2,(H,23,26)
InChIKeyNFSJRALUYQNBOJ-UHFFFAOYSA-N
MW410.35 g/mol
LogP3.44
Rot. Bonds8

About 4-(cyclopropylamino)-3-nitro-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide

4-(cyclopropylamino)-3-nitro-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide (PubChem CID 46424299) has the molecular formula C18H17F3N4O4 and a molecular weight of 410.35 g/mol. Its IUPAC name is 4-(cyclopropylamino)-3-nitro-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide.

Molecular Properties

Compound Name4-(cyclopropylamino)-3-nitro-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide
PubChem CID46424299
Molecular FormulaC18H17F3N4O4
Molecular Weight410.35 g/mol
Exact Mass410.12
IUPAC Name4-(cyclopropylamino)-3-nitro-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide
SMILESO=C(NCc1cccnc1OCC(F)(F)F)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17F3N4O4/c19-18(20,21)10-29-17-12(2-1-7-22-17)9-23-16(26)11-3-6-14(24-13-4-5-13)15(8-11)25(27)28/h1-3,6-8,13,24H,4-5,9-10H2,(H,23,26)
InChIKeyNFSJRALUYQNBOJ-UHFFFAOYSA-N
XLogP3.44
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-(cyclopropylamino)-3-nitrobenzamide
CID 55659963
N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 39473460
4-(cyclopropylamino)-3-nitro-N-pyridin-2-ylbenzamide
CID 17405597
4-(cyclopentylamino)-N-ethyl-3-nitrobenzamide
CID 82989614
4-(cyclopropylamino)-3-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 9021146
methyl 2-[2-methoxy-4-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylcarbamoyl]phenoxy]acetate
CID 55778080
4-amino-3-nitro-N-[(2-phenylmethoxy-3-pyridinyl)methyl]benzamide
CID 60515075
4-(cyclopropylamino)-3-nitro-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]benzamide
CID 55610765
5-[[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110956
4-(cyclopropylamino)-3-nitro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 24676670
N-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
CID 2959407
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650040

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-3-nitro-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide?
The IUPAC name of 4-(cyclopropylamino)-3-nitro-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide (CID 46424299) is 4-(cyclopropylamino)-3-nitro-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide.
What is the SMILES notation for 4-(cyclopropylamino)-3-nitro-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide?
The canonical SMILES for 4-(cyclopropylamino)-3-nitro-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide is O=C(NCc1cccnc1OCC(F)(F)F)c1ccc(NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(cyclopropylamino)-3-nitro-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide?
The InChIKey is NFSJRALUYQNBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O4/c19-18(20,21)10-29-17-12(2-1-7-22-17)9-23-16(26)11-3-6-14(24-13-4-5-13)15(8-11)25(27)28/h1-3,6-8,13,24H,4-5,9-10H2,(H,23,26).
What are the key properties of 4-(cyclopropylamino)-3-nitro-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide?
4-(cyclopropylamino)-3-nitro-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide has a molecular weight of 410.35 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-3-nitro-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide is sourced from PubChem (CID 46424299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).