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

C36H35ClFN10O+ — CID 118007677

IUPAC4-[2-[5-[4-amino-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]piperidin-1-ium-1-yl]-3-(4-fluorophenyl)piperidin-2-yl]-1H-imidazol-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2cnc(C3NCC([N+]4(C(=O)/C=C/c5cc(Cl)ccc5-n5cnnn5)CCC(N)CC4)CC3c3ccc(F)cc3)[nH]2)cc1
InChIInChI=1S/C36H35ClFN10O/c37-27-8-11-33(47-22-43-45-46-47)26(17-27)7-12-34(49)48(15-13-29(40)14-16-48)30-18-31(24-5-9-28(38)10-6-24)35(41-20-30)36-42-21-32(44-36)25-3-1-23(19-39)2-4-25/h1-12,17,21-22,29-31,35,41H,13-16,18,20,40H2,(H,42,44)/q+1/b12-7+
InChIKeyYVYAYCDHUXXYFK-KPKJPENVSA-N
MW678.20 g/mol
LogP5.08
Rot. Bonds7

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

4-[2-[5-[4-amino-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]piperidin-1-ium-1-yl]-3-(4-fluorophenyl)piperidin-2-yl]-1H-imidazol-5-yl]benzonitrile (PubChem CID 118007677) has the molecular formula C36H35ClFN10O+ and a molecular weight of 678.20 g/mol. Its IUPAC name is 4-[2-[5-[4-amino-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]piperidin-1-ium-1-yl]-3-(4-fluorophenyl)piperidin-2-yl]-1H-imidazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[5-[4-amino-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]piperidin-1-ium-1-yl]-3-(4-fluorophenyl)piperidin-2-yl]-1H-imidazol-5-yl]benzonitrile
PubChem CID118007677
Molecular FormulaC36H35ClFN10O+
Molecular Weight678.20 g/mol
Exact Mass677.27
IUPAC Name4-[2-[5-[4-amino-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]piperidin-1-ium-1-yl]-3-(4-fluorophenyl)piperidin-2-yl]-1H-imidazol-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2cnc(C3NCC([N+]4(C(=O)/C=C/c5cc(Cl)ccc5-n5cnnn5)CCC(N)CC4)CC3c3ccc(F)cc3)[nH]2)cc1
InChIInChI=1S/C36H35ClFN10O/c37-27-8-11-33(47-22-43-45-46-47)26(17-27)7-12-34(49)48(15-13-29(40)14-16-48)30-18-31(24-5-9-28(38)10-6-24)35(41-20-30)36-42-21-32(44-36)25-3-1-23(19-39)2-4-25/h1-12,17,21-22,29-31,35,41H,13-16,18,20,40H2,(H,42,44)/q+1/b12-7+
InChIKeyYVYAYCDHUXXYFK-KPKJPENVSA-N
XLogP5.08
TPSA151.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.20
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-[2-[5-[4-amino-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]piperidin-1-ium-1-yl]-3-(4-fluorophenyl)piperidin-2-yl]-1H-imidazol-5-yl]benzonitrile with MolForge

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Related Compounds

methyl N-[4-[2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]carbamate
CID 57976446
(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(12E,15S)-5-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-15-yl]prop-2-enamide
CID 66744663
(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(12E,15S)-4-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-15-yl]prop-2-enamide
CID 66744960
(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(12E,15S)-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16-hexaen-15-yl]prop-2-enamide
CID 66744998
(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(14S)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15-pentaen-14-yl]prop-2-enamide
CID 68079141
methyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5,23-diazatetracyclo[16.2.2.14,7.08,13]tricosa-1(21),4,6,8(13),9,11,18(22),19-octaen-11-yl]carbamate
CID 89273820
US10214512, Example 11-a
CID 139268674
US10214512, Example 160
CID 139268864
US10214512, Example 161
CID 139268865
US20230295157, Example 358
CID 162684059
US20230295157, Example 87
CID 162684085
US20230295157, Example 126
CID 162684103

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[4-amino-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]piperidin-1-ium-1-yl]-3-(4-fluorophenyl)piperidin-2-yl]-1H-imidazol-5-yl]benzonitrile?
The IUPAC name of 4-[2-[5-[4-amino-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]piperidin-1-ium-1-yl]-3-(4-fluorophenyl)piperidin-2-yl]-1H-imidazol-5-yl]benzonitrile (CID 118007677) is 4-[2-[5-[4-amino-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]piperidin-1-ium-1-yl]-3-(4-fluorophenyl)piperidin-2-yl]-1H-imidazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[2-[5-[4-amino-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]piperidin-1-ium-1-yl]-3-(4-fluorophenyl)piperidin-2-yl]-1H-imidazol-5-yl]benzonitrile?
The canonical SMILES for 4-[2-[5-[4-amino-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]piperidin-1-ium-1-yl]-3-(4-fluorophenyl)piperidin-2-yl]-1H-imidazol-5-yl]benzonitrile is N#Cc1ccc(-c2cnc(C3NCC([N+]4(C(=O)/C=C/c5cc(Cl)ccc5-n5cnnn5)CCC(N)CC4)CC3c3ccc(F)cc3)[nH]2)cc1.
What is the InChIKey of 4-[2-[5-[4-amino-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]piperidin-1-ium-1-yl]-3-(4-fluorophenyl)piperidin-2-yl]-1H-imidazol-5-yl]benzonitrile?
The InChIKey is YVYAYCDHUXXYFK-KPKJPENVSA-N. The full InChI is InChI=1S/C36H35ClFN10O/c37-27-8-11-33(47-22-43-45-46-47)26(17-27)7-12-34(49)48(15-13-29(40)14-16-48)30-18-31(24-5-9-28(38)10-6-24)35(41-20-30)36-42-21-32(44-36)25-3-1-23(19-39)2-4-25/h1-12,17,21-22,29-31,35,41H,13-16,18,20,40H2,(H,42,44)/q+1/b12-7+.
What are the key properties of 4-[2-[5-[4-amino-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]piperidin-1-ium-1-yl]-3-(4-fluorophenyl)piperidin-2-yl]-1H-imidazol-5-yl]benzonitrile?
4-[2-[5-[4-amino-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]piperidin-1-ium-1-yl]-3-(4-fluorophenyl)piperidin-2-yl]-1H-imidazol-5-yl]benzonitrile has a molecular weight of 678.20 g/mol, XLogP of 5.08, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[4-amino-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]piperidin-1-ium-1-yl]-3-(4-fluorophenyl)piperidin-2-yl]-1H-imidazol-5-yl]benzonitrile is sourced from PubChem (CID 118007677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).