4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidine

C17H20FN5O3 — CID 133448726

IUPAC4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidine
SMILESCOc1cc(N2CCC(c3nncn3C3CC3)CC2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H20FN5O3/c1-26-16-9-14(13(18)8-15(16)23(24)25)21-6-4-11(5-7-21)17-20-19-10-22(17)12-2-3-12/h8-12H,2-7H2,1H3
InChIKeyWYRHABVJFKZBHR-UHFFFAOYSA-N
MW361.38 g/mol
LogP3.05
Rot. Bonds5

About 4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidine

4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidine (PubChem CID 133448726) has the molecular formula C17H20FN5O3 and a molecular weight of 361.38 g/mol. Its IUPAC name is 4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidine.

Molecular Properties

Compound Name4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidine
PubChem CID133448726
Molecular FormulaC17H20FN5O3
Molecular Weight361.38 g/mol
Exact Mass361.16
IUPAC Name4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidine
SMILESCOc1cc(N2CCC(c3nncn3C3CC3)CC2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H20FN5O3/c1-26-16-9-14(13(18)8-15(16)23(24)25)21-6-4-11(5-7-21)17-20-19-10-22(17)12-2-3-12/h8-12H,2-7H2,1H3
InChIKeyWYRHABVJFKZBHR-UHFFFAOYSA-N
XLogP3.05
TPSA86.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-4-amine
CID 107260420
1-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylpyrrolidin-3-amine
CID 107260518
[3-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-nitrophenyl]methanol
CID 133437842
1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-methylpiperidin-4-amine
CID 107260510
(3R)-1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-amine
CID 107260557
1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
CID 63598851
3-(2-fluoro-5-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane
CID 118639741
7-(2-fluoro-5-methoxy-4-nitrophenyl)-N,N-dimethyl-7-azaspiro[3.5]nonan-2-amine
CID 177085209
2-[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-2-yl]ethanamine
CID 107260476
(3S)-1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-pyrazol-1-ylpiperidine
CID 97332344
4-(2-fluoro-5-methoxy-4-nitrophenyl)-2-methyl-1,4-thiazinane 1,1-dioxide
CID 133474527
1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine
CID 133450947

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidine?
The IUPAC name of 4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidine (CID 133448726) is 4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidine.
What is the SMILES notation for 4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidine?
The canonical SMILES for 4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidine is COc1cc(N2CCC(c3nncn3C3CC3)CC2)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidine?
The InChIKey is WYRHABVJFKZBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O3/c1-26-16-9-14(13(18)8-15(16)23(24)25)21-6-4-11(5-7-21)17-20-19-10-22(17)12-2-3-12/h8-12H,2-7H2,1H3.
What are the key properties of 4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidine?
4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidine has a molecular weight of 361.38 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidine is sourced from PubChem (CID 133448726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).