(Z)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile

C28H25F3N6O — CID 44601712

IUPAC(Z)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
SMILESCc1cc(/C=C(/C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)c(C)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H25F3N6O/c1-19-15-21(20(2)36(19)25-10-6-7-23(17-25)28(29,30)31)16-22(18-32)26-33-34-27(35-11-13-38-14-12-35)37(26)24-8-4-3-5-9-24/h3-10,15-17H,11-14H2,1-2H3/b22-16-
InChIKeyLXPILTLQBQALOL-JWGURIENSA-N
MW518.54 g/mol
LogP5.59
Rot. Bonds5

About (Z)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile

(Z)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile (PubChem CID 44601712) has the molecular formula C28H25F3N6O and a molecular weight of 518.54 g/mol. Its IUPAC name is (Z)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
PubChem CID44601712
Molecular FormulaC28H25F3N6O
Molecular Weight518.54 g/mol
Exact Mass518.20
IUPAC Name(Z)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
SMILESCc1cc(/C=C(/C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)c(C)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H25F3N6O/c1-19-15-21(20(2)36(19)25-10-6-7-23(17-25)28(29,30)31)16-22(18-32)26-33-34-27(35-11-13-38-14-12-35)37(26)24-8-4-3-5-9-24/h3-10,15-17H,11-14H2,1-2H3/b22-16-
InChIKeyLXPILTLQBQALOL-JWGURIENSA-N
XLogP5.59
TPSA71.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.54
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (Z)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile with MolForge

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Related Compounds

(Z)-3-[4-[(E)-2-cyano-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)ethenyl]phenyl]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
CID 99708009
(Z)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-(3,4,5-trifluorophenyl)prop-2-enenitrile
CID 86886508
(E)-3-(2,4-dimethoxyphenyl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
CID 6042744
2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-pyridin-4-ylprop-2-enenitrile
CID 3651506
3-(3-bromo-4-methoxyphenyl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
CID 74646362
3-(4-methoxyphenyl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
CID 5052223
2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-pyridin-2-ylprop-2-enenitrile
CID 4264934
(E)-2-(1H-benzimidazol-2-yl)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile
CID 6147066
(Z)-2-cyano-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enoic acid
CID 2421126
3-(7-methoxy-1-benzofuran-2-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
CID 76862677
3-(2-methyl-1H-indol-3-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
CID 4688071
(Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-phenylprop-2-enenitrile
CID 1206021

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile (CID 44601712) is (Z)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile is Cc1cc(/C=C(/C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)c(C)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of (Z)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile?
The InChIKey is LXPILTLQBQALOL-JWGURIENSA-N. The full InChI is InChI=1S/C28H25F3N6O/c1-19-15-21(20(2)36(19)25-10-6-7-23(17-25)28(29,30)31)16-22(18-32)26-33-34-27(35-11-13-38-14-12-35)37(26)24-8-4-3-5-9-24/h3-10,15-17H,11-14H2,1-2H3/b22-16-.
What are the key properties of (Z)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile?
(Z)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile has a molecular weight of 518.54 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 44601712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).