4-[(E)-2-(4-fluorophenyl)-1-(2-methyl-3-piperidin-1-yl-2H-pyrazin-1-yl)prop-1-enyl]-N,2-dimethylcyclohexa-1,5-dien-1-amine

C27H35FN4 — CID 139506584

IUPAC4-[(E)-2-(4-fluorophenyl)-1-(2-methyl-3-piperidin-1-yl-2H-pyrazin-1-yl)prop-1-enyl]-N,2-dimethylcyclohexa-1,5-dien-1-amine
SMILESCNC1=C(C)CC(/C(=C(/C)c2ccc(F)cc2)N2C=CN=C(N3CCCCC3)C2C)C=C1
InChIInChI=1S/C27H35FN4/c1-19-18-23(10-13-25(19)29-4)26(20(2)22-8-11-24(28)12-9-22)32-17-14-30-27(21(32)3)31-15-6-5-7-16-31/h8-14,17,21,23,29H,5-7,15-16,18H2,1-4H3/b26-20+
InChIKeyUBCZZEUUUIPMOL-LHLOQNFPSA-N
MW434.60 g/mol
LogP5.69
Rot. Bonds4

About 4-[(E)-2-(4-fluorophenyl)-1-(2-methyl-3-piperidin-1-yl-2H-pyrazin-1-yl)prop-1-enyl]-N,2-dimethylcyclohexa-1,5-dien-1-amine

4-[(E)-2-(4-fluorophenyl)-1-(2-methyl-3-piperidin-1-yl-2H-pyrazin-1-yl)prop-1-enyl]-N,2-dimethylcyclohexa-1,5-dien-1-amine (PubChem CID 139506584) has the molecular formula C27H35FN4 and a molecular weight of 434.60 g/mol. Its IUPAC name is 4-[(E)-2-(4-fluorophenyl)-1-(2-methyl-3-piperidin-1-yl-2H-pyrazin-1-yl)prop-1-enyl]-N,2-dimethylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name4-[(E)-2-(4-fluorophenyl)-1-(2-methyl-3-piperidin-1-yl-2H-pyrazin-1-yl)prop-1-enyl]-N,2-dimethylcyclohexa-1,5-dien-1-amine
PubChem CID139506584
Molecular FormulaC27H35FN4
Molecular Weight434.60 g/mol
Exact Mass434.28
IUPAC Name4-[(E)-2-(4-fluorophenyl)-1-(2-methyl-3-piperidin-1-yl-2H-pyrazin-1-yl)prop-1-enyl]-N,2-dimethylcyclohexa-1,5-dien-1-amine
SMILESCNC1=C(C)CC(/C(=C(/C)c2ccc(F)cc2)N2C=CN=C(N3CCCCC3)C2C)C=C1
InChIInChI=1S/C27H35FN4/c1-19-18-23(10-13-25(19)29-4)26(20(2)22-8-11-24(28)12-9-22)32-17-14-30-27(21(32)3)31-15-6-5-7-16-31/h8-14,17,21,23,29H,5-7,15-16,18H2,1-4H3/b26-20+
InChIKeyUBCZZEUUUIPMOL-LHLOQNFPSA-N
XLogP5.69
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.60
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(E)-2-(4-fluorophenyl)-1-(2-methyl-3-piperidin-1-yl-2H-pyrazin-1-yl)prop-1-enyl]-N,2-dimethylcyclohexa-1,5-dien-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(4-fluorophenyl)-1-(2-methyl-3-piperidin-1-yl-2H-pyrazin-1-yl)prop-1-enyl]-N,2-dimethylcyclohexa-1,5-dien-1-amine?
The IUPAC name of 4-[(E)-2-(4-fluorophenyl)-1-(2-methyl-3-piperidin-1-yl-2H-pyrazin-1-yl)prop-1-enyl]-N,2-dimethylcyclohexa-1,5-dien-1-amine (CID 139506584) is 4-[(E)-2-(4-fluorophenyl)-1-(2-methyl-3-piperidin-1-yl-2H-pyrazin-1-yl)prop-1-enyl]-N,2-dimethylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 4-[(E)-2-(4-fluorophenyl)-1-(2-methyl-3-piperidin-1-yl-2H-pyrazin-1-yl)prop-1-enyl]-N,2-dimethylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for 4-[(E)-2-(4-fluorophenyl)-1-(2-methyl-3-piperidin-1-yl-2H-pyrazin-1-yl)prop-1-enyl]-N,2-dimethylcyclohexa-1,5-dien-1-amine is CNC1=C(C)CC(/C(=C(/C)c2ccc(F)cc2)N2C=CN=C(N3CCCCC3)C2C)C=C1.
What is the InChIKey of 4-[(E)-2-(4-fluorophenyl)-1-(2-methyl-3-piperidin-1-yl-2H-pyrazin-1-yl)prop-1-enyl]-N,2-dimethylcyclohexa-1,5-dien-1-amine?
The InChIKey is UBCZZEUUUIPMOL-LHLOQNFPSA-N. The full InChI is InChI=1S/C27H35FN4/c1-19-18-23(10-13-25(19)29-4)26(20(2)22-8-11-24(28)12-9-22)32-17-14-30-27(21(32)3)31-15-6-5-7-16-31/h8-14,17,21,23,29H,5-7,15-16,18H2,1-4H3/b26-20+.
What are the key properties of 4-[(E)-2-(4-fluorophenyl)-1-(2-methyl-3-piperidin-1-yl-2H-pyrazin-1-yl)prop-1-enyl]-N,2-dimethylcyclohexa-1,5-dien-1-amine?
4-[(E)-2-(4-fluorophenyl)-1-(2-methyl-3-piperidin-1-yl-2H-pyrazin-1-yl)prop-1-enyl]-N,2-dimethylcyclohexa-1,5-dien-1-amine has a molecular weight of 434.60 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(4-fluorophenyl)-1-(2-methyl-3-piperidin-1-yl-2H-pyrazin-1-yl)prop-1-enyl]-N,2-dimethylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 139506584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).