(3E,5E)-4,7,7,7-tetrafluoro-6-methyl-2-methylidene-N-[[1-[2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]ethyl]piperidin-4-yl]methyl]hepta-3,5-dienamide

C22H30F7N3O2 — CID 130216336

IUPAC(3E,5E)-4,7,7,7-tetrafluoro-6-methyl-2-methylidene-N-[[1-[2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]ethyl]piperidin-4-yl]methyl]hepta-3,5-dienamide
SMILESC=C(/C=C(F)\C=C(/C)C(F)(F)F)C(=O)NCC1CCN(CCNC(=O)C(C)(C)C(F)(F)F)CC1
InChIInChI=1S/C22H30F7N3O2/c1-14(11-17(23)12-15(2)21(24,25)26)18(33)31-13-16-5-8-32(9-6-16)10-7-30-19(34)20(3,4)22(27,28)29/h11-12,16H,1,5-10,13H2,2-4H3,(H,30,34)(H,31,33)/b15-12+,17-11+
InChIKeyBVQZAHBLQSDOGM-NUWWJRQUSA-N
MW501.49 g/mol
LogP4.44
Rot. Bonds9

About (3E,5E)-4,7,7,7-tetrafluoro-6-methyl-2-methylidene-N-[[1-[2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]ethyl]piperidin-4-yl]methyl]hepta-3,5-dienamide

(3E,5E)-4,7,7,7-tetrafluoro-6-methyl-2-methylidene-N-[[1-[2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]ethyl]piperidin-4-yl]methyl]hepta-3,5-dienamide (PubChem CID 130216336) has the molecular formula C22H30F7N3O2 and a molecular weight of 501.49 g/mol. Its IUPAC name is (3E,5E)-4,7,7,7-tetrafluoro-6-methyl-2-methylidene-N-[[1-[2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]ethyl]piperidin-4-yl]methyl]hepta-3,5-dienamide.

Molecular Properties

Compound Name(3E,5E)-4,7,7,7-tetrafluoro-6-methyl-2-methylidene-N-[[1-[2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]ethyl]piperidin-4-yl]methyl]hepta-3,5-dienamide
PubChem CID130216336
Molecular FormulaC22H30F7N3O2
Molecular Weight501.49 g/mol
Exact Mass501.22
IUPAC Name(3E,5E)-4,7,7,7-tetrafluoro-6-methyl-2-methylidene-N-[[1-[2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]ethyl]piperidin-4-yl]methyl]hepta-3,5-dienamide
SMILESC=C(/C=C(F)\C=C(/C)C(F)(F)F)C(=O)NCC1CCN(CCNC(=O)C(C)(C)C(F)(F)F)CC1
InChIInChI=1S/C22H30F7N3O2/c1-14(11-17(23)12-15(2)21(24,25)26)18(33)31-13-16-5-8-32(9-6-16)10-7-30-19(34)20(3,4)22(27,28)29/h11-12,16H,1,5-10,13H2,2-4H3,(H,30,34)(H,31,33)/b15-12+,17-11+
InChIKeyBVQZAHBLQSDOGM-NUWWJRQUSA-N
XLogP4.44
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.49
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3E,5E)-4,7,7,7-tetrafluoro-6-methyl-2-methylidene-N-[[1-[2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]ethyl]piperidin-4-yl]methyl]hepta-3,5-dienamide with MolForge

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Related Compounds

2,2,2-trifluoro-N-[(E)-2-methylidene-4-piperidin-4-ylpent-3-enyl]acetamide
CID 88940834
(3E,5Z)-6-amino-N-[[1-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-4-yl]methyl]-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienamide
CID 89119692
2,2,2-trifluoro-N-(2-methylidene-4-piperidin-4-ylpent-3-enyl)acetamide
CID 123222641
4-ethyl-5,5-difluoro-2-(2-fluoroethylidene)-N-[2-(2-oxopiperazin-1-yl)ethyl]hex-3-enamide
CID 123946707
(3E,5E)-N-[[1-[[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]methyl]piperidin-4-yl]methyl]-6-fluoro-4-(trifluoromethyl)hepta-3,5-dienamide
CID 130216058
(2E,4Z)-N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-6-fluoro-2,4-dimethylhepta-2,4,6-trienamide
CID 130216418
N-[[1-[2-(pentylamino)acetyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
CID 130216577
N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-3,6-difluorocyclohepta-1,3,6-triene-1-carboxamide
CID 143384376
(Z,2E)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-4-methyl-2-propylidenehex-3-enamide
CID 143384378
2,2,2-trifluoro-N-[(3E)-4-piperidin-4-yl-2-propan-2-ylidenehexa-3,5-dienyl]acetamide
CID 144211466
(2E,4Z,6E)-6-fluoro-4-methyl-N-[[1-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]piperidin-4-yl]methyl]octa-2,4,6-trienamide
CID 146617121
N-[2-(3-methylpiperidin-1-yl)ethyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 47035939

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-4,7,7,7-tetrafluoro-6-methyl-2-methylidene-N-[[1-[2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]ethyl]piperidin-4-yl]methyl]hepta-3,5-dienamide?
The IUPAC name of (3E,5E)-4,7,7,7-tetrafluoro-6-methyl-2-methylidene-N-[[1-[2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]ethyl]piperidin-4-yl]methyl]hepta-3,5-dienamide (CID 130216336) is (3E,5E)-4,7,7,7-tetrafluoro-6-methyl-2-methylidene-N-[[1-[2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]ethyl]piperidin-4-yl]methyl]hepta-3,5-dienamide.
What is the SMILES notation for (3E,5E)-4,7,7,7-tetrafluoro-6-methyl-2-methylidene-N-[[1-[2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]ethyl]piperidin-4-yl]methyl]hepta-3,5-dienamide?
The canonical SMILES for (3E,5E)-4,7,7,7-tetrafluoro-6-methyl-2-methylidene-N-[[1-[2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]ethyl]piperidin-4-yl]methyl]hepta-3,5-dienamide is C=C(/C=C(F)\C=C(/C)C(F)(F)F)C(=O)NCC1CCN(CCNC(=O)C(C)(C)C(F)(F)F)CC1.
What is the InChIKey of (3E,5E)-4,7,7,7-tetrafluoro-6-methyl-2-methylidene-N-[[1-[2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]ethyl]piperidin-4-yl]methyl]hepta-3,5-dienamide?
The InChIKey is BVQZAHBLQSDOGM-NUWWJRQUSA-N. The full InChI is InChI=1S/C22H30F7N3O2/c1-14(11-17(23)12-15(2)21(24,25)26)18(33)31-13-16-5-8-32(9-6-16)10-7-30-19(34)20(3,4)22(27,28)29/h11-12,16H,1,5-10,13H2,2-4H3,(H,30,34)(H,31,33)/b15-12+,17-11+.
What are the key properties of (3E,5E)-4,7,7,7-tetrafluoro-6-methyl-2-methylidene-N-[[1-[2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]ethyl]piperidin-4-yl]methyl]hepta-3,5-dienamide?
(3E,5E)-4,7,7,7-tetrafluoro-6-methyl-2-methylidene-N-[[1-[2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]ethyl]piperidin-4-yl]methyl]hepta-3,5-dienamide has a molecular weight of 501.49 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-4,7,7,7-tetrafluoro-6-methyl-2-methylidene-N-[[1-[2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]ethyl]piperidin-4-yl]methyl]hepta-3,5-dienamide is sourced from PubChem (CID 130216336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).