5-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide

C19H21FN2O3 — CID 142783103

IUPAC5-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
SMILESCOC1=CC=C(C(N)=O)CC1(OC)c1ccc(C(C)(C)C#N)c(F)c1
InChIInChI=1S/C19H21FN2O3/c1-18(2,11-21)14-7-6-13(9-15(14)20)19(25-4)10-12(17(22)23)5-8-16(19)24-3/h5-9H,10H2,1-4H3,(H2,22,23)
InChIKeyLZAFZITWLOLEMT-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.81
Rot. Bonds5

About 5-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide

5-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide (PubChem CID 142783103) has the molecular formula C19H21FN2O3 and a molecular weight of 344.39 g/mol. Its IUPAC name is 5-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name5-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
PubChem CID142783103
Molecular FormulaC19H21FN2O3
Molecular Weight344.39 g/mol
Exact Mass344.15
IUPAC Name5-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
SMILESCOC1=CC=C(C(N)=O)CC1(OC)c1ccc(C(C)(C)C#N)c(F)c1
InChIInChI=1S/C19H21FN2O3/c1-18(2,11-21)14-7-6-13(9-15(14)20)19(25-4)10-12(17(22)23)5-8-16(19)24-3/h5-9H,10H2,1-4H3,(H2,22,23)
InChIKeyLZAFZITWLOLEMT-UHFFFAOYSA-N
XLogP2.81
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-(1-Cyano-2-methylpropan-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783104
5-[4-(2-Cyanopropan-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783120
5-[4-(2-Cyanopropan-2-yl)-3-(4-methylphenyl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783098
5-[4-(2-Cyanopropan-2-yl)-3-methylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783100
5-[4-(2-Cyanopropan-2-yl)-3-phenylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783106
5-[4-(1-Amino-2-methylpropan-2-yl)-3-ethylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783108
5-[4-[1-(Dimethylcarbamoyl)cyclopentyl]phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783110
5-[4-(1-Cyano-2-methylpropan-2-yl)-3-cyclopropylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783111
5-[4-(1-Cyanocyclohexyl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783112
5-[3-Bromo-4-(2-cyanopropan-2-yl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783114
5-[3-Chloro-4-(2-cyanopropan-2-yl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783115
5-[3,5-Dichloro-4-(2-cyanopropan-2-yl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783116

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 5-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide (CID 142783103) is 5-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 5-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 5-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide is COC1=CC=C(C(N)=O)CC1(OC)c1ccc(C(C)(C)C#N)c(F)c1.
What is the InChIKey of 5-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide?
The InChIKey is LZAFZITWLOLEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O3/c1-18(2,11-21)14-7-6-13(9-15(14)20)19(25-4)10-12(17(22)23)5-8-16(19)24-3/h5-9H,10H2,1-4H3,(H2,22,23).
What are the key properties of 5-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide?
5-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide has a molecular weight of 344.39 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 142783103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).