3-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C15H15F2N7O — CID 169346568

IUPAC3-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cc(F)c(N2CCC(O)CC2)c(F)c1)c1nn[nH]n1
InChIInChI=1S/C15H15F2N7O/c16-12-5-10(19-8-9(7-18)15-20-22-23-21-15)6-13(17)14(12)24-3-1-11(25)2-4-24/h5-6,8,11,19,25H,1-4H2,(H,20,21,22,23)
InChIKeyICDJIXPRXSTBSO-UHFFFAOYSA-N
MW347.33 g/mol
LogP1.42
Rot. Bonds4

About 3-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169346568) has the molecular formula C15H15F2N7O and a molecular weight of 347.33 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169346568
Molecular FormulaC15H15F2N7O
Molecular Weight347.33 g/mol
Exact Mass347.13
IUPAC Name3-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cc(F)c(N2CCC(O)CC2)c(F)c1)c1nn[nH]n1
InChIInChI=1S/C15H15F2N7O/c16-12-5-10(19-8-9(7-18)15-20-22-23-21-15)6-13(17)14(12)24-3-1-11(25)2-4-24/h5-6,8,11,19,25H,1-4H2,(H,20,21,22,23)
InChIKeyICDJIXPRXSTBSO-UHFFFAOYSA-N
XLogP1.42
TPSA113.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-(2H-tetrazol-5-yl)-3-(3,4,5-trifluoroanilino)prop-2-enenitrile
CID 169342350
methyl 1-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]piperidine-4-carboxylate
CID 169346022
5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(4-methylpiperidin-1-yl)benzoic acid
CID 169345263
3-[4-(2-ethylimidazol-1-yl)-3-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344818
3-(2-fluoro-5-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342431
3-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344120
3-[3-(2,2-difluorocyclopropyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345998
3-(3-methoxy-4-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344204
3-(5-chloro-2-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344451
2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3,6-difluorobenzoic acid
CID 169346313
3-(4-chloro-5-fluoro-2-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345427
3-[2,4-dibromo-6-[[(4-hydroxycyclohexyl)amino]methyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342404

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169346568) is 3-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1cc(F)c(N2CCC(O)CC2)c(F)c1)c1nn[nH]n1.
What is the InChIKey of 3-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is ICDJIXPRXSTBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N7O/c16-12-5-10(19-8-9(7-18)15-20-22-23-21-15)6-13(17)14(12)24-3-1-11(25)2-4-24/h5-6,8,11,19,25H,1-4H2,(H,20,21,22,23).
What are the key properties of 3-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 347.33 g/mol, XLogP of 1.42, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169346568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).