4-[1-[2,4-dimethyl-5-[2-methyl-1-[[(E)-1-(oxan-4-yl)prop-1-enyl]amino]prop-1-enyl]benzoyl]-4-fluoropiperidin-4-yl]benzonitrile

C33H40FN3O2 — CID 155312990

IUPAC4-[1-[2,4-dimethyl-5-[2-methyl-1-[[(E)-1-(oxan-4-yl)prop-1-enyl]amino]prop-1-enyl]benzoyl]-4-fluoropiperidin-4-yl]benzonitrile
SMILESC/C=C(/NC(=C(C)C)c1cc(C(=O)N2CCC(F)(c3ccc(C#N)cc3)CC2)c(C)cc1C)C1CCOCC1
InChIInChI=1S/C33H40FN3O2/c1-6-30(26-11-17-39-18-12-26)36-31(22(2)3)28-20-29(24(5)19-23(28)4)32(38)37-15-13-33(34,14-16-37)27-9-7-25(21-35)8-10-27/h6-10,19-20,26,36H,11-18H2,1-5H3/b30-6+
InChIKeyMPLPAWWTFVUEPL-KSJARQFSSA-N
MW529.70 g/mol
LogP6.95
Rot. Bonds6

About 4-[1-[2,4-dimethyl-5-[2-methyl-1-[[(E)-1-(oxan-4-yl)prop-1-enyl]amino]prop-1-enyl]benzoyl]-4-fluoropiperidin-4-yl]benzonitrile

4-[1-[2,4-dimethyl-5-[2-methyl-1-[[(E)-1-(oxan-4-yl)prop-1-enyl]amino]prop-1-enyl]benzoyl]-4-fluoropiperidin-4-yl]benzonitrile (PubChem CID 155312990) has the molecular formula C33H40FN3O2 and a molecular weight of 529.70 g/mol. Its IUPAC name is 4-[1-[2,4-dimethyl-5-[2-methyl-1-[[(E)-1-(oxan-4-yl)prop-1-enyl]amino]prop-1-enyl]benzoyl]-4-fluoropiperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[2,4-dimethyl-5-[2-methyl-1-[[(E)-1-(oxan-4-yl)prop-1-enyl]amino]prop-1-enyl]benzoyl]-4-fluoropiperidin-4-yl]benzonitrile
PubChem CID155312990
Molecular FormulaC33H40FN3O2
Molecular Weight529.70 g/mol
Exact Mass529.31
IUPAC Name4-[1-[2,4-dimethyl-5-[2-methyl-1-[[(E)-1-(oxan-4-yl)prop-1-enyl]amino]prop-1-enyl]benzoyl]-4-fluoropiperidin-4-yl]benzonitrile
SMILESC/C=C(/NC(=C(C)C)c1cc(C(=O)N2CCC(F)(c3ccc(C#N)cc3)CC2)c(C)cc1C)C1CCOCC1
InChIInChI=1S/C33H40FN3O2/c1-6-30(26-11-17-39-18-12-26)36-31(22(2)3)28-20-29(24(5)19-23(28)4)32(38)37-15-13-33(34,14-16-37)27-9-7-25(21-35)8-10-27/h6-10,19-20,26,36H,11-18H2,1-5H3/b30-6+
InChIKeyMPLPAWWTFVUEPL-KSJARQFSSA-N
XLogP6.95
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.70
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[1-[2,4-dimethyl-5-[2-methyl-1-[[(E)-1-(oxan-4-yl)prop-1-enyl]amino]prop-1-enyl]benzoyl]-4-fluoropiperidin-4-yl]benzonitrile with MolForge

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Related Compounds

oxolan-3-yl N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]carbamate
CID 77466261
4-[1-[2,4-dimethyl-5-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]benzoyl]-4-fluoropiperidin-4-yl]benzonitrile
CID 134513259
4-[4-fluoro-1-[4-methyl-3-[3-[[(3R)-oxolan-3-yl]amino]-1H-1,2,4-triazol-5-yl]benzoyl]piperidin-4-yl]benzonitrile
CID 70872263
4-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]-2-morpholin-4-ylpyrimidine-5-carboxamide
CID 175864137
1-[2-cyclobutyl-5-[4-(4-ethynylphenyl)-4-fluoropiperidine-1-carbonyl]-4-methylphenyl]-3-[(3S)-oxolan-3-yl]urea
CID 167709003
6-chloro-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-ethyl-4-methylphenyl]pyridine-3-carboxamide
CID 121276337
5-amino-2-ethyl-4-methylbenzoic acid;4-[1-(5-amino-2-ethyl-4-methylbenzoyl)-4-fluoropiperidin-4-yl]benzonitrile;4-(4-fluoropiperidin-4-yl)benzonitrile;methane
CID 161393599
methyl 3-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-cyclopropyl-4-ethylbenzoate
CID 175864455
1-[5-[[4-(4-cyanophenyl)-4-fluoropiperidin-1-yl]-hydroxymethyl]-2-methylphenyl]-3-[(3S)-oxolan-3-yl]urea
CID 130217001
4-[1-[5-(2-butyl-1H-imidazol-5-yl)-4-cyclobutyl-2-methylbenzoyl]-4-fluoropiperidin-4-yl]benzonitrile
CID 134513333
2-(azetidin-1-yl)-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-methylphenyl]pyrimidine-5-carboxamide
CID 70872231
azetidine;6-(azetidin-1-yl)-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]pyridine-3-carboxamide;6-chloro-N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]pyridine-3-carboxamide;hydrochloride
CID 159701231

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2,4-dimethyl-5-[2-methyl-1-[[(E)-1-(oxan-4-yl)prop-1-enyl]amino]prop-1-enyl]benzoyl]-4-fluoropiperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[2,4-dimethyl-5-[2-methyl-1-[[(E)-1-(oxan-4-yl)prop-1-enyl]amino]prop-1-enyl]benzoyl]-4-fluoropiperidin-4-yl]benzonitrile (CID 155312990) is 4-[1-[2,4-dimethyl-5-[2-methyl-1-[[(E)-1-(oxan-4-yl)prop-1-enyl]amino]prop-1-enyl]benzoyl]-4-fluoropiperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[2,4-dimethyl-5-[2-methyl-1-[[(E)-1-(oxan-4-yl)prop-1-enyl]amino]prop-1-enyl]benzoyl]-4-fluoropiperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[2,4-dimethyl-5-[2-methyl-1-[[(E)-1-(oxan-4-yl)prop-1-enyl]amino]prop-1-enyl]benzoyl]-4-fluoropiperidin-4-yl]benzonitrile is C/C=C(/NC(=C(C)C)c1cc(C(=O)N2CCC(F)(c3ccc(C#N)cc3)CC2)c(C)cc1C)C1CCOCC1.
What is the InChIKey of 4-[1-[2,4-dimethyl-5-[2-methyl-1-[[(E)-1-(oxan-4-yl)prop-1-enyl]amino]prop-1-enyl]benzoyl]-4-fluoropiperidin-4-yl]benzonitrile?
The InChIKey is MPLPAWWTFVUEPL-KSJARQFSSA-N. The full InChI is InChI=1S/C33H40FN3O2/c1-6-30(26-11-17-39-18-12-26)36-31(22(2)3)28-20-29(24(5)19-23(28)4)32(38)37-15-13-33(34,14-16-37)27-9-7-25(21-35)8-10-27/h6-10,19-20,26,36H,11-18H2,1-5H3/b30-6+.
What are the key properties of 4-[1-[2,4-dimethyl-5-[2-methyl-1-[[(E)-1-(oxan-4-yl)prop-1-enyl]amino]prop-1-enyl]benzoyl]-4-fluoropiperidin-4-yl]benzonitrile?
4-[1-[2,4-dimethyl-5-[2-methyl-1-[[(E)-1-(oxan-4-yl)prop-1-enyl]amino]prop-1-enyl]benzoyl]-4-fluoropiperidin-4-yl]benzonitrile has a molecular weight of 529.70 g/mol, XLogP of 6.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2,4-dimethyl-5-[2-methyl-1-[[(E)-1-(oxan-4-yl)prop-1-enyl]amino]prop-1-enyl]benzoyl]-4-fluoropiperidin-4-yl]benzonitrile is sourced from PubChem (CID 155312990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).