acetamide;3-[4-[1-(cyclopropylmethyl)-4-ethenylpiperidin-4-yl]phenyl]benzonitrile;4-ethyl-1-fluoro-2-methylbenzene

C35H42FN3O — CID 142247936

IUPACacetamide;3-[4-[1-(cyclopropylmethyl)-4-ethenylpiperidin-4-yl]phenyl]benzonitrile;4-ethyl-1-fluoro-2-methylbenzene
SMILESC=CC1(c2ccc(-c3cccc(C#N)c3)cc2)CCN(CC2CC2)CC1.CC(N)=O.CCc1ccc(F)c(C)c1
InChIInChI=1S/C24H26N2.C9H11F.C2H5NO/c1-2-24(12-14-26(15-13-24)18-19-6-7-19)23-10-8-21(9-11-23)22-5-3-4-20(16-22)17-25;1-3-8-4-5-9(10)7(2)6-8;1-2(3)4/h2-5,8-11,16,19H,1,6-7,12-15,18H2;4-6H,3H2,1-2H3;1H3,(H2,3,4)
InChIKeyAWEMXGAKSANUFR-UHFFFAOYSA-N
MW539.74 g/mol
LogP7.34
Rot. Bonds6

About acetamide;3-[4-[1-(cyclopropylmethyl)-4-ethenylpiperidin-4-yl]phenyl]benzonitrile;4-ethyl-1-fluoro-2-methylbenzene

acetamide;3-[4-[1-(cyclopropylmethyl)-4-ethenylpiperidin-4-yl]phenyl]benzonitrile;4-ethyl-1-fluoro-2-methylbenzene (PubChem CID 142247936) has the molecular formula C35H42FN3O and a molecular weight of 539.74 g/mol. Its IUPAC name is acetamide;3-[4-[1-(cyclopropylmethyl)-4-ethenylpiperidin-4-yl]phenyl]benzonitrile;4-ethyl-1-fluoro-2-methylbenzene.

Molecular Properties

Compound Nameacetamide;3-[4-[1-(cyclopropylmethyl)-4-ethenylpiperidin-4-yl]phenyl]benzonitrile;4-ethyl-1-fluoro-2-methylbenzene
PubChem CID142247936
Molecular FormulaC35H42FN3O
Molecular Weight539.74 g/mol
Exact Mass539.33
IUPAC Nameacetamide;3-[4-[1-(cyclopropylmethyl)-4-ethenylpiperidin-4-yl]phenyl]benzonitrile;4-ethyl-1-fluoro-2-methylbenzene
SMILESC=CC1(c2ccc(-c3cccc(C#N)c3)cc2)CCN(CC2CC2)CC1.CC(N)=O.CCc1ccc(F)c(C)c1
InChIInChI=1S/C24H26N2.C9H11F.C2H5NO/c1-2-24(12-14-26(15-13-24)18-19-6-7-19)23-10-8-21(9-11-23)22-5-3-4-20(16-22)17-25;1-3-8-4-5-9(10)7(2)6-8;1-2(3)4/h2-5,8-11,16,19H,1,6-7,12-15,18H2;4-6H,3H2,1-2H3;1H3,(H2,3,4)
InChIKeyAWEMXGAKSANUFR-UHFFFAOYSA-N
XLogP7.34
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.74
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl N-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamate
CID 20779461
3-[4-[1-(cyclopropylmethyl)-4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]piperidin-4-yl]phenyl]benzonitrile
CID 11352484
1-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea
CID 142179817
ethyl 4-(3-cyanophenyl)benzoate
CID 71764677
3-[4-[[1-(cyclopropylmethyl)piperidin-4-ylidene]-(5,6-difluoro-1H-benzimidazol-2-yl)methyl]phenyl]benzonitrile
CID 11562056
N-[1-[4-[4-(3-cyanophenyl)phenyl]piperidin-4-yl]-2-cyclopropylethyl]-2-(3,5-difluorophenyl)acetamide
CID 22490348
1-[4-(3-cyanophenyl)phenyl]-1-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 59037234
2-[4-(3-cyanophenyl)phenyl]-N,N-dimethylacetamide
CID 72893749
1-(cyclopropylmethyl)-4-[(4-phenylphenyl)methyl]-N-prop-2-enylpiperidine-4-carboxamide
CID 110083847
acetylene;3-[1-(cyclopropylmethyl)-4-[4-(3-methylphenyl)phenyl]piperidin-4-yl]-N-(4-fluoro-3-methylphenyl)propanethioamide
CID 142248036
1-[(1S)-1-cyano-2-[4-(3-cyanophenyl)phenyl]ethyl]azetidine-2-carboxamide
CID 140544187
2-[[4-[4-(3-cyanophenyl)phenyl]-1-hexan-3-ylpiperidin-4-yl]amino]-N-(3,5-difluorophenyl)acetamide
CID 142248033

Frequently Asked Questions

What is the IUPAC name of acetamide;3-[4-[1-(cyclopropylmethyl)-4-ethenylpiperidin-4-yl]phenyl]benzonitrile;4-ethyl-1-fluoro-2-methylbenzene?
The IUPAC name of acetamide;3-[4-[1-(cyclopropylmethyl)-4-ethenylpiperidin-4-yl]phenyl]benzonitrile;4-ethyl-1-fluoro-2-methylbenzene (CID 142247936) is acetamide;3-[4-[1-(cyclopropylmethyl)-4-ethenylpiperidin-4-yl]phenyl]benzonitrile;4-ethyl-1-fluoro-2-methylbenzene.
What is the SMILES notation for acetamide;3-[4-[1-(cyclopropylmethyl)-4-ethenylpiperidin-4-yl]phenyl]benzonitrile;4-ethyl-1-fluoro-2-methylbenzene?
The canonical SMILES for acetamide;3-[4-[1-(cyclopropylmethyl)-4-ethenylpiperidin-4-yl]phenyl]benzonitrile;4-ethyl-1-fluoro-2-methylbenzene is C=CC1(c2ccc(-c3cccc(C#N)c3)cc2)CCN(CC2CC2)CC1.CC(N)=O.CCc1ccc(F)c(C)c1.
What is the InChIKey of acetamide;3-[4-[1-(cyclopropylmethyl)-4-ethenylpiperidin-4-yl]phenyl]benzonitrile;4-ethyl-1-fluoro-2-methylbenzene?
The InChIKey is AWEMXGAKSANUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2.C9H11F.C2H5NO/c1-2-24(12-14-26(15-13-24)18-19-6-7-19)23-10-8-21(9-11-23)22-5-3-4-20(16-22)17-25;1-3-8-4-5-9(10)7(2)6-8;1-2(3)4/h2-5,8-11,16,19H,1,6-7,12-15,18H2;4-6H,3H2,1-2H3;1H3,(H2,3,4).
What are the key properties of acetamide;3-[4-[1-(cyclopropylmethyl)-4-ethenylpiperidin-4-yl]phenyl]benzonitrile;4-ethyl-1-fluoro-2-methylbenzene?
acetamide;3-[4-[1-(cyclopropylmethyl)-4-ethenylpiperidin-4-yl]phenyl]benzonitrile;4-ethyl-1-fluoro-2-methylbenzene has a molecular weight of 539.74 g/mol, XLogP of 7.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetamide;3-[4-[1-(cyclopropylmethyl)-4-ethenylpiperidin-4-yl]phenyl]benzonitrile;4-ethyl-1-fluoro-2-methylbenzene is sourced from PubChem (CID 142247936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).