3-[5-fluoro-2-(3-methylpiperidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C16H18FN7 — CID 169343173

IUPAC3-[5-fluoro-2-(3-methylpiperidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCC1CCCN(c2ccc(F)cc2NC=C(C#N)c2nn[nH]n2)C1
InChIInChI=1S/C16H18FN7/c1-11-3-2-6-24(10-11)15-5-4-13(17)7-14(15)19-9-12(8-18)16-20-22-23-21-16/h4-5,7,9,11,19H,2-3,6,10H2,1H3,(H,20,21,22,23)
InChIKeyXTOCSHADLLMTDI-UHFFFAOYSA-N
MW327.37 g/mol
LogP2.55
Rot. Bonds4

About 3-[5-fluoro-2-(3-methylpiperidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[5-fluoro-2-(3-methylpiperidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169343173) has the molecular formula C16H18FN7 and a molecular weight of 327.37 g/mol. Its IUPAC name is 3-[5-fluoro-2-(3-methylpiperidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[5-fluoro-2-(3-methylpiperidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169343173
Molecular FormulaC16H18FN7
Molecular Weight327.37 g/mol
Exact Mass327.16
IUPAC Name3-[5-fluoro-2-(3-methylpiperidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCC1CCCN(c2ccc(F)cc2NC=C(C#N)c2nn[nH]n2)C1
InChIInChI=1S/C16H18FN7/c1-11-3-2-6-24(10-11)15-5-4-13(17)7-14(15)19-9-12(8-18)16-20-22-23-21-16/h4-5,7,9,11,19H,2-3,6,10H2,1H3,(H,20,21,22,23)
InChIKeyXTOCSHADLLMTDI-UHFFFAOYSA-N
XLogP2.55
TPSA93.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343936
3-(5-chloro-2-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344451
3-(2-chloro-5-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342156
2-[5-fluoro-2-(3-methylpiperidin-1-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607037
3-(4-fluoro-2-iodoanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346952
5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(4-methylpiperidin-1-yl)benzoic acid
CID 169345263
3-[3-chloro-4-(2,6-dimethylmorpholin-4-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343165
3-(3-methoxy-4-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344204
tert-butyl 4-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluoroanilino]piperidine-1-carboxylate
CID 169345697
3-[5-methyl-2-(2-oxopyrrolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345154
3-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346568
3-[2-pyrrol-1-yl-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345431

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-(3-methylpiperidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[5-fluoro-2-(3-methylpiperidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169343173) is 3-[5-fluoro-2-(3-methylpiperidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[5-fluoro-2-(3-methylpiperidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[5-fluoro-2-(3-methylpiperidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is CC1CCCN(c2ccc(F)cc2NC=C(C#N)c2nn[nH]n2)C1.
What is the InChIKey of 3-[5-fluoro-2-(3-methylpiperidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is XTOCSHADLLMTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN7/c1-11-3-2-6-24(10-11)15-5-4-13(17)7-14(15)19-9-12(8-18)16-20-22-23-21-16/h4-5,7,9,11,19H,2-3,6,10H2,1H3,(H,20,21,22,23).
What are the key properties of 3-[5-fluoro-2-(3-methylpiperidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[5-fluoro-2-(3-methylpiperidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 327.37 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-(3-methylpiperidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169343173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).