(E)-2-cyano-N-ethyl-3-[1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-5-propan-2-ylpyrrol-3-yl]-N-methylprop-2-enamide

C24H25F6N3O2 — CID 142674705

IUPAC(E)-2-cyano-N-ethyl-3-[1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-5-propan-2-ylpyrrol-3-yl]-N-methylprop-2-enamide
SMILESCCN(C)C(=O)/C(C#N)=C/c1cc(C(C)C)n(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c1C
InChIInChI=1S/C24H25F6N3O2/c1-6-32(5)21(34)17(13-31)11-16-12-20(14(2)3)33(15(16)4)19-9-7-18(8-10-19)22(35,23(25,26)27)24(28,29)30/h7-12,14,35H,6H2,1-5H3/b17-11+
InChIKeyPPLDILJUBLSAKA-GZTJUZNOSA-N
MW501.47 g/mol
LogP5.61
Rot. Bonds6

About (E)-2-cyano-N-ethyl-3-[1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-5-propan-2-ylpyrrol-3-yl]-N-methylprop-2-enamide

(E)-2-cyano-N-ethyl-3-[1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-5-propan-2-ylpyrrol-3-yl]-N-methylprop-2-enamide (PubChem CID 142674705) has the molecular formula C24H25F6N3O2 and a molecular weight of 501.47 g/mol. Its IUPAC name is (E)-2-cyano-N-ethyl-3-[1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-5-propan-2-ylpyrrol-3-yl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-ethyl-3-[1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-5-propan-2-ylpyrrol-3-yl]-N-methylprop-2-enamide
PubChem CID142674705
Molecular FormulaC24H25F6N3O2
Molecular Weight501.47 g/mol
Exact Mass501.19
IUPAC Name(E)-2-cyano-N-ethyl-3-[1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-5-propan-2-ylpyrrol-3-yl]-N-methylprop-2-enamide
SMILESCCN(C)C(=O)/C(C#N)=C/c1cc(C(C)C)n(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c1C
InChIInChI=1S/C24H25F6N3O2/c1-6-32(5)21(34)17(13-31)11-16-12-20(14(2)3)33(15(16)4)19-9-7-18(8-10-19)22(35,23(25,26)27)24(28,29)30/h7-12,14,35H,6H2,1-5H3/b17-11+
InChIKeyPPLDILJUBLSAKA-GZTJUZNOSA-N
XLogP5.61
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.47
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[2-(methanesulfonamido)ethyl]-N-methylprop-2-enamide
CID 103599692
(E)-2-(benzenesulfonyl)-3-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-5-propan-2-ylpyrrol-3-yl]prop-2-enenitrile
CID 142674747
2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N,N-diethylprop-2-enamide
CID 76857999
2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoic acid
CID 4598035
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-propan-2-ylprop-2-enamide
CID 6062438
3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoic acid
CID 3692194
(E)-2-tert-butylsulfonyl-3-[2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile
CID 142674711
(Z)-2-cyano-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enoic acid
CID 2421126
(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-methylprop-2-enamide
CID 820586
N-(2-amino-2-oxoethyl)-2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide
CID 91942372
[(1S)-1-cyanoethyl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7225205
(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide
CID 874046

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-ethyl-3-[1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-5-propan-2-ylpyrrol-3-yl]-N-methylprop-2-enamide?
The IUPAC name of (E)-2-cyano-N-ethyl-3-[1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-5-propan-2-ylpyrrol-3-yl]-N-methylprop-2-enamide (CID 142674705) is (E)-2-cyano-N-ethyl-3-[1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-5-propan-2-ylpyrrol-3-yl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-ethyl-3-[1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-5-propan-2-ylpyrrol-3-yl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-ethyl-3-[1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-5-propan-2-ylpyrrol-3-yl]-N-methylprop-2-enamide is CCN(C)C(=O)/C(C#N)=C/c1cc(C(C)C)n(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c1C.
What is the InChIKey of (E)-2-cyano-N-ethyl-3-[1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-5-propan-2-ylpyrrol-3-yl]-N-methylprop-2-enamide?
The InChIKey is PPLDILJUBLSAKA-GZTJUZNOSA-N. The full InChI is InChI=1S/C24H25F6N3O2/c1-6-32(5)21(34)17(13-31)11-16-12-20(14(2)3)33(15(16)4)19-9-7-18(8-10-19)22(35,23(25,26)27)24(28,29)30/h7-12,14,35H,6H2,1-5H3/b17-11+.
What are the key properties of (E)-2-cyano-N-ethyl-3-[1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-5-propan-2-ylpyrrol-3-yl]-N-methylprop-2-enamide?
(E)-2-cyano-N-ethyl-3-[1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-5-propan-2-ylpyrrol-3-yl]-N-methylprop-2-enamide has a molecular weight of 501.47 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-ethyl-3-[1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-5-propan-2-ylpyrrol-3-yl]-N-methylprop-2-enamide is sourced from PubChem (CID 142674705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).