(2S,4Z,5E)-N-[(1-aminocyclopropyl)methyl]-4-ethylidene-2-(methylamino)-6-(trifluoromethyl)octa-5,7-dienamide

C16H24F3N3O — CID 156899608

IUPAC(2S,4Z,5E)-N-[(1-aminocyclopropyl)methyl]-4-ethylidene-2-(methylamino)-6-(trifluoromethyl)octa-5,7-dienamide
SMILESC=C/C(=C\C(=C/C)C[C@H](NC)C(=O)NCC1(N)CC1)C(F)(F)F
InChIInChI=1S/C16H24F3N3O/c1-4-11(8-12(5-2)16(17,18)19)9-13(21-3)14(23)22-10-15(20)6-7-15/h4-5,8,13,21H,2,6-7,9-10,20H2,1,3H3,(H,22,23)/b11-4+,12-8+/t13-/m0/s1
InChIKeyNFGGPUQUJLNHSP-SWMXGIAISA-N
MW331.38 g/mol
LogP2.19
Rot. Bonds8

About (2S,4Z,5E)-N-[(1-aminocyclopropyl)methyl]-4-ethylidene-2-(methylamino)-6-(trifluoromethyl)octa-5,7-dienamide

(2S,4Z,5E)-N-[(1-aminocyclopropyl)methyl]-4-ethylidene-2-(methylamino)-6-(trifluoromethyl)octa-5,7-dienamide (PubChem CID 156899608) has the molecular formula C16H24F3N3O and a molecular weight of 331.38 g/mol. Its IUPAC name is (2S,4Z,5E)-N-[(1-aminocyclopropyl)methyl]-4-ethylidene-2-(methylamino)-6-(trifluoromethyl)octa-5,7-dienamide.

Molecular Properties

Compound Name(2S,4Z,5E)-N-[(1-aminocyclopropyl)methyl]-4-ethylidene-2-(methylamino)-6-(trifluoromethyl)octa-5,7-dienamide
PubChem CID156899608
Molecular FormulaC16H24F3N3O
Molecular Weight331.38 g/mol
Exact Mass331.19
IUPAC Name(2S,4Z,5E)-N-[(1-aminocyclopropyl)methyl]-4-ethylidene-2-(methylamino)-6-(trifluoromethyl)octa-5,7-dienamide
SMILESC=C/C(=C\C(=C/C)C[C@H](NC)C(=O)NCC1(N)CC1)C(F)(F)F
InChIInChI=1S/C16H24F3N3O/c1-4-11(8-12(5-2)16(17,18)19)9-13(21-3)14(23)22-10-15(20)6-7-15/h4-5,8,13,21H,2,6-7,9-10,20H2,1,3H3,(H,22,23)/b11-4+,12-8+/t13-/m0/s1
InChIKeyNFGGPUQUJLNHSP-SWMXGIAISA-N
XLogP2.19
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylhepta-4,6-dien-2-yl)-2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanamide
CID 91413361
(Z,4E)-N-[(2R)-1-aminopropan-2-yl]-4-(1-fluoroethylidene)oct-5-enamide
CID 145077821
N-[(2S)-1-aminopropan-2-yl]-3-(2-fluorocyclohexa-1,5-dien-1-yl)propanamide
CID 145077823
(2S)-2,6-diamino-N-[(Z,2Z)-2-(1,1,1-trifluoropropan-2-ylidene)pent-3-enyl]hexanamide
CID 164530481
(3Z,5Z)-N-(4,4-difluorocyclohexyl)-3-ethenyl-2-(prop-2-enylamino)-4-(trifluoromethyl)hepta-3,5-dienamide
CID 166078128
(3E,5E)-N-(4,4-difluorocyclohexyl)-3-ethenyl-5-fluoro-2-(prop-2-enylamino)hepta-3,5-dienamide;molecular hydrogen
CID 166078277
(Z)-2-[2-[[(2S)-2-aminoheptanoyl]amino]propanoylamino]-4-[(Z)-prop-1-enyl]hept-4-enamide;ethane;1,1,1-trifluoropropane
CID 169180608
(2S)-2-amino-N-[(2S)-1-[(1-amino-3-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]pentanamide;1,1,1-trifluoro-2-methylpropane
CID 169180657
2-amino-3,3,3-trifluoro-N-[(2S)-1-[[(5S)-3-methyl-4-oxo-2,5,8,9-tetrahydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]propanamide
CID 9865091
(2S,4Z,6Z)-6,7-difluoro-2-[[(E)-oct-2-enyl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienamide
CID 142221363
(4E,6Z)-N-[(3Z,5Z)-3-[(Z)-but-1-enyl]-4-ethylhepta-3,5-dien-2-yl]-4-methyl-8-(trifluoromethyl)nona-4,6,8-trienamide
CID 145481803
(3E,5E)-N-(4,4-difluorocyclohexyl)-3-ethenyl-5-fluoro-2-(prop-2-enylamino)hepta-3,5-dienamide
CID 166078278

Frequently Asked Questions

What is the IUPAC name of (2S,4Z,5E)-N-[(1-aminocyclopropyl)methyl]-4-ethylidene-2-(methylamino)-6-(trifluoromethyl)octa-5,7-dienamide?
The IUPAC name of (2S,4Z,5E)-N-[(1-aminocyclopropyl)methyl]-4-ethylidene-2-(methylamino)-6-(trifluoromethyl)octa-5,7-dienamide (CID 156899608) is (2S,4Z,5E)-N-[(1-aminocyclopropyl)methyl]-4-ethylidene-2-(methylamino)-6-(trifluoromethyl)octa-5,7-dienamide.
What is the SMILES notation for (2S,4Z,5E)-N-[(1-aminocyclopropyl)methyl]-4-ethylidene-2-(methylamino)-6-(trifluoromethyl)octa-5,7-dienamide?
The canonical SMILES for (2S,4Z,5E)-N-[(1-aminocyclopropyl)methyl]-4-ethylidene-2-(methylamino)-6-(trifluoromethyl)octa-5,7-dienamide is C=C/C(=C\C(=C/C)C[C@H](NC)C(=O)NCC1(N)CC1)C(F)(F)F.
What is the InChIKey of (2S,4Z,5E)-N-[(1-aminocyclopropyl)methyl]-4-ethylidene-2-(methylamino)-6-(trifluoromethyl)octa-5,7-dienamide?
The InChIKey is NFGGPUQUJLNHSP-SWMXGIAISA-N. The full InChI is InChI=1S/C16H24F3N3O/c1-4-11(8-12(5-2)16(17,18)19)9-13(21-3)14(23)22-10-15(20)6-7-15/h4-5,8,13,21H,2,6-7,9-10,20H2,1,3H3,(H,22,23)/b11-4+,12-8+/t13-/m0/s1.
What are the key properties of (2S,4Z,5E)-N-[(1-aminocyclopropyl)methyl]-4-ethylidene-2-(methylamino)-6-(trifluoromethyl)octa-5,7-dienamide?
(2S,4Z,5E)-N-[(1-aminocyclopropyl)methyl]-4-ethylidene-2-(methylamino)-6-(trifluoromethyl)octa-5,7-dienamide has a molecular weight of 331.38 g/mol, XLogP of 2.19, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4Z,5E)-N-[(1-aminocyclopropyl)methyl]-4-ethylidene-2-(methylamino)-6-(trifluoromethyl)octa-5,7-dienamide is sourced from PubChem (CID 156899608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).