4-[2-[5-(4-aminopiperidin-1-yl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)piperidin-2-yl]-1H-imidazol-5-yl]benzonitrile

C36H34ClFN10O — CID 118020206

IUPAC4-[2-[5-(4-aminopiperidin-1-yl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)piperidin-2-yl]-1H-imidazol-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2cnc(C3C(c4ccc(F)cc4)CC(N4CCC(N)CC4)CN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)cc1
InChIInChI=1S/C36H34ClFN10O/c37-27-8-11-33(48-22-42-44-45-48)26(17-27)7-12-34(49)47-21-30(46-15-13-29(40)14-16-46)18-31(24-5-9-28(38)10-6-24)35(47)36-41-20-32(43-36)25-3-1-23(19-39)2-4-25/h1-12,17,20,22,29-31,35H,13-16,18,21,40H2,(H,41,43)/b12-7+
InChIKeyDSPFIWCNJBHJOO-KPKJPENVSA-N
MW677.19 g/mol
LogP5.28
Rot. Bonds7

About 4-[2-[5-(4-aminopiperidin-1-yl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)piperidin-2-yl]-1H-imidazol-5-yl]benzonitrile

4-[2-[5-(4-aminopiperidin-1-yl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)piperidin-2-yl]-1H-imidazol-5-yl]benzonitrile (PubChem CID 118020206) has the molecular formula C36H34ClFN10O and a molecular weight of 677.19 g/mol. Its IUPAC name is 4-[2-[5-(4-aminopiperidin-1-yl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)piperidin-2-yl]-1H-imidazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[5-(4-aminopiperidin-1-yl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)piperidin-2-yl]-1H-imidazol-5-yl]benzonitrile
PubChem CID118020206
Molecular FormulaC36H34ClFN10O
Molecular Weight677.19 g/mol
Exact Mass676.26
IUPAC Name4-[2-[5-(4-aminopiperidin-1-yl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)piperidin-2-yl]-1H-imidazol-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2cnc(C3C(c4ccc(F)cc4)CC(N4CCC(N)CC4)CN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)cc1
InChIInChI=1S/C36H34ClFN10O/c37-27-8-11-33(48-22-42-44-45-48)26(17-27)7-12-34(49)47-21-30(46-15-13-29(40)14-16-46)18-31(24-5-9-28(38)10-6-24)35(47)36-41-20-32(43-36)25-3-1-23(19-39)2-4-25/h1-12,17,20,22,29-31,35H,13-16,18,21,40H2,(H,41,43)/b12-7+
InChIKeyDSPFIWCNJBHJOO-KPKJPENVSA-N
XLogP5.28
TPSA145.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.19
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(4-aminopiperidin-1-yl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)piperidin-2-yl]-1H-imidazol-5-yl]benzonitrile?
The IUPAC name of 4-[2-[5-(4-aminopiperidin-1-yl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)piperidin-2-yl]-1H-imidazol-5-yl]benzonitrile (CID 118020206) is 4-[2-[5-(4-aminopiperidin-1-yl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)piperidin-2-yl]-1H-imidazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[2-[5-(4-aminopiperidin-1-yl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)piperidin-2-yl]-1H-imidazol-5-yl]benzonitrile?
The canonical SMILES for 4-[2-[5-(4-aminopiperidin-1-yl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)piperidin-2-yl]-1H-imidazol-5-yl]benzonitrile is N#Cc1ccc(-c2cnc(C3C(c4ccc(F)cc4)CC(N4CCC(N)CC4)CN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)cc1.
What is the InChIKey of 4-[2-[5-(4-aminopiperidin-1-yl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)piperidin-2-yl]-1H-imidazol-5-yl]benzonitrile?
The InChIKey is DSPFIWCNJBHJOO-KPKJPENVSA-N. The full InChI is InChI=1S/C36H34ClFN10O/c37-27-8-11-33(48-22-42-44-45-48)26(17-27)7-12-34(49)47-21-30(46-15-13-29(40)14-16-46)18-31(24-5-9-28(38)10-6-24)35(47)36-41-20-32(43-36)25-3-1-23(19-39)2-4-25/h1-12,17,20,22,29-31,35H,13-16,18,21,40H2,(H,41,43)/b12-7+.
What are the key properties of 4-[2-[5-(4-aminopiperidin-1-yl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)piperidin-2-yl]-1H-imidazol-5-yl]benzonitrile?
4-[2-[5-(4-aminopiperidin-1-yl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)piperidin-2-yl]-1H-imidazol-5-yl]benzonitrile has a molecular weight of 677.19 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(4-aminopiperidin-1-yl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)piperidin-2-yl]-1H-imidazol-5-yl]benzonitrile is sourced from PubChem (CID 118020206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).