(2E,5E)-N-[4-[[[(2S)-1,1-difluoropropan-2-yl]amino]methyl]cyclohexyl]-6-fluoro-2-methyl-4-methylidenehepta-2,5-dienamide

C19H29F3N2O — CID 129276506

IUPAC(2E,5E)-N-[4-[[[(2S)-1,1-difluoropropan-2-yl]amino]methyl]cyclohexyl]-6-fluoro-2-methyl-4-methylidenehepta-2,5-dienamide
SMILESC=C(/C=C(\C)F)/C=C(\C)C(=O)NC1CCC(CN[C@@H](C)C(F)F)CC1
InChIInChI=1S/C19H29F3N2O/c1-12(10-14(3)20)9-13(2)19(25)24-17-7-5-16(6-8-17)11-23-15(4)18(21)22/h9-10,15-18,23H,1,5-8,11H2,2-4H3,(H,24,25)/b13-9+,14-10+/t15-,16?,17?/m0/s1
InChIKeyIUZZSURGTPWWQW-OXPRLKTFSA-N
MW358.45 g/mol
LogP4.28
Rot. Bonds8

About (2E,5E)-N-[4-[[[(2S)-1,1-difluoropropan-2-yl]amino]methyl]cyclohexyl]-6-fluoro-2-methyl-4-methylidenehepta-2,5-dienamide

(2E,5E)-N-[4-[[[(2S)-1,1-difluoropropan-2-yl]amino]methyl]cyclohexyl]-6-fluoro-2-methyl-4-methylidenehepta-2,5-dienamide (PubChem CID 129276506) has the molecular formula C19H29F3N2O and a molecular weight of 358.45 g/mol. Its IUPAC name is (2E,5E)-N-[4-[[[(2S)-1,1-difluoropropan-2-yl]amino]methyl]cyclohexyl]-6-fluoro-2-methyl-4-methylidenehepta-2,5-dienamide.

Molecular Properties

Compound Name(2E,5E)-N-[4-[[[(2S)-1,1-difluoropropan-2-yl]amino]methyl]cyclohexyl]-6-fluoro-2-methyl-4-methylidenehepta-2,5-dienamide
PubChem CID129276506
Molecular FormulaC19H29F3N2O
Molecular Weight358.45 g/mol
Exact Mass358.22
IUPAC Name(2E,5E)-N-[4-[[[(2S)-1,1-difluoropropan-2-yl]amino]methyl]cyclohexyl]-6-fluoro-2-methyl-4-methylidenehepta-2,5-dienamide
SMILESC=C(/C=C(\C)F)/C=C(\C)C(=O)NC1CCC(CN[C@@H](C)C(F)F)CC1
InChIInChI=1S/C19H29F3N2O/c1-12(10-14(3)20)9-13(2)19(25)24-17-7-5-16(6-8-17)11-23-15(4)18(21)22/h9-10,15-18,23H,1,5-8,11H2,2-4H3,(H,24,25)/b13-9+,14-10+/t15-,16?,17?/m0/s1
InChIKeyIUZZSURGTPWWQW-OXPRLKTFSA-N
XLogP4.28
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,5E)-N-[4-[[[(2S)-1,1-difluoropropan-2-yl]amino]methyl]cyclohexyl]-6-fluoro-2-methyl-4-methylidenehepta-2,5-dienamide?
The IUPAC name of (2E,5E)-N-[4-[[[(2S)-1,1-difluoropropan-2-yl]amino]methyl]cyclohexyl]-6-fluoro-2-methyl-4-methylidenehepta-2,5-dienamide (CID 129276506) is (2E,5E)-N-[4-[[[(2S)-1,1-difluoropropan-2-yl]amino]methyl]cyclohexyl]-6-fluoro-2-methyl-4-methylidenehepta-2,5-dienamide.
What is the SMILES notation for (2E,5E)-N-[4-[[[(2S)-1,1-difluoropropan-2-yl]amino]methyl]cyclohexyl]-6-fluoro-2-methyl-4-methylidenehepta-2,5-dienamide?
The canonical SMILES for (2E,5E)-N-[4-[[[(2S)-1,1-difluoropropan-2-yl]amino]methyl]cyclohexyl]-6-fluoro-2-methyl-4-methylidenehepta-2,5-dienamide is C=C(/C=C(\C)F)/C=C(\C)C(=O)NC1CCC(CN[C@@H](C)C(F)F)CC1.
What is the InChIKey of (2E,5E)-N-[4-[[[(2S)-1,1-difluoropropan-2-yl]amino]methyl]cyclohexyl]-6-fluoro-2-methyl-4-methylidenehepta-2,5-dienamide?
The InChIKey is IUZZSURGTPWWQW-OXPRLKTFSA-N. The full InChI is InChI=1S/C19H29F3N2O/c1-12(10-14(3)20)9-13(2)19(25)24-17-7-5-16(6-8-17)11-23-15(4)18(21)22/h9-10,15-18,23H,1,5-8,11H2,2-4H3,(H,24,25)/b13-9+,14-10+/t15-,16?,17?/m0/s1.
What are the key properties of (2E,5E)-N-[4-[[[(2S)-1,1-difluoropropan-2-yl]amino]methyl]cyclohexyl]-6-fluoro-2-methyl-4-methylidenehepta-2,5-dienamide?
(2E,5E)-N-[4-[[[(2S)-1,1-difluoropropan-2-yl]amino]methyl]cyclohexyl]-6-fluoro-2-methyl-4-methylidenehepta-2,5-dienamide has a molecular weight of 358.45 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-N-[4-[[[(2S)-1,1-difluoropropan-2-yl]amino]methyl]cyclohexyl]-6-fluoro-2-methyl-4-methylidenehepta-2,5-dienamide is sourced from PubChem (CID 129276506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).