(3E,5Z)-5-cyclopropyl-N-[(4E)-4-[[5-(difluoromethyl)-2-methylidene-1-pyridinyl]methylidene]-3-methylhex-1-en-2-yl]octa-3,5-dien-3-amine

C26H36F2N2 — CID 170359609

IUPAC(3E,5Z)-5-cyclopropyl-N-[(4E)-4-[[5-(difluoromethyl)-2-methylidene-1-pyridinyl]methylidene]-3-methylhex-1-en-2-yl]octa-3,5-dien-3-amine
SMILESC=C(N/C(=C/C(=C\CC)C1CC1)CC)C(C)/C(=C/N1C=C(C(F)F)C=CC1=C)CC
InChIInChI=1S/C26H36F2N2/c1-7-10-23(22-13-14-22)15-25(9-3)29-20(6)19(5)21(8-2)16-30-17-24(26(27)28)12-11-18(30)4/h10-12,15-17,19,22,26,29H,4,6-9,13-14H2,1-3,5H3/b21-16+,23-10+,25-15+
InChIKeyBEWMKFLNBFFAAB-LCPVQEGYSA-N
MW414.58 g/mol
LogP7.59
Rot. Bonds11

About (3E,5Z)-5-cyclopropyl-N-[(4E)-4-[[5-(difluoromethyl)-2-methylidene-1-pyridinyl]methylidene]-3-methylhex-1-en-2-yl]octa-3,5-dien-3-amine

(3E,5Z)-5-cyclopropyl-N-[(4E)-4-[[5-(difluoromethyl)-2-methylidene-1-pyridinyl]methylidene]-3-methylhex-1-en-2-yl]octa-3,5-dien-3-amine (PubChem CID 170359609) has the molecular formula C26H36F2N2 and a molecular weight of 414.58 g/mol. Its IUPAC name is (3E,5Z)-5-cyclopropyl-N-[(4E)-4-[[5-(difluoromethyl)-2-methylidene-1-pyridinyl]methylidene]-3-methylhex-1-en-2-yl]octa-3,5-dien-3-amine.

Molecular Properties

Compound Name(3E,5Z)-5-cyclopropyl-N-[(4E)-4-[[5-(difluoromethyl)-2-methylidene-1-pyridinyl]methylidene]-3-methylhex-1-en-2-yl]octa-3,5-dien-3-amine
PubChem CID170359609
Molecular FormulaC26H36F2N2
Molecular Weight414.58 g/mol
Exact Mass414.28
IUPAC Name(3E,5Z)-5-cyclopropyl-N-[(4E)-4-[[5-(difluoromethyl)-2-methylidene-1-pyridinyl]methylidene]-3-methylhex-1-en-2-yl]octa-3,5-dien-3-amine
SMILESC=C(N/C(=C/C(=C\CC)C1CC1)CC)C(C)/C(=C/N1C=C(C(F)F)C=CC1=C)CC
InChIInChI=1S/C26H36F2N2/c1-7-10-23(22-13-14-22)15-25(9-3)29-20(6)19(5)21(8-2)16-30-17-24(26(27)28)12-11-18(30)4/h10-12,15-17,19,22,26,29H,4,6-9,13-14H2,1-3,5H3/b21-16+,23-10+,25-15+
InChIKeyBEWMKFLNBFFAAB-LCPVQEGYSA-N
XLogP7.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.58
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E,5R,6E)-2-(1,2,4a,5,6,7-hexahydroquinolin-3-yl)-8,8-difluoro-5,7-dimethylocta-1,3,6-trien-3-amine
CID 130242712
3-N-[(3E,5E,6E)-5-[(Z)-but-2-enylidene]-10-fluoro-4,10-dimethylundeca-1,3,6-trien-2-yl]-1-N-ethenyl-2-ethylbut-3-ene-1,3-diamine
CID 130285114
(E)-1-N-ethenyl-2-N-hexa-1,5-dien-2-yl-1-N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]prop-1-ene-1,2-diamine
CID 134525402
(2E)-3-[(3E)-3-[1-[(4,4-difluorocyclohexyl)methyl]-3H-pyrrol-2-ylidene]prop-1-en-2-yl]-N,4-dimethylpenta-2,4-dien-2-amine
CID 135294948
(1E,3E,5E)-6-[amino(cyclopropylmethyl)amino]-3-N-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]hexa-1,3,5-triene-1,3-diamine
CID 144064534
N-[1-[5-(2,2-difluoroethyl)cyclohexa-2,4-dien-1-yl]ethenyl]-2-methylhex-1-en-3-amine
CID 166734820
(E)-2-N-[1-(4,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)ethyl]-1-N-[(3Z)-5-methylidenenona-1,3-dien-4-yl]prop-1-ene-1,2-diamine
CID 167146945
(1Z,3E)-2-but-1-en-2-yl-1-N-[1-(difluoromethyl)cyclopropyl]-1-N-methyl-3-N-prop-1-en-2-ylhexa-1,3,5-triene-1,3-diamine
CID 169627088
(3E,5E)-4-(cyclopropylmethyl)-6-(3,3-difluoropiperidin-4-yl)octa-1,3,5-trien-3-amine
CID 170128220
(3Z)-2-N-methyl-5-N-[3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]hexa-1,3,5-triene-2,5-diamine
CID 170212781
(3E,5E)-5-cyclopropyl-N-[(4E)-4-[[4-(1-fluoroethyl)-2-methylidene-1-pyridinyl]methylidene]-3-methylhept-1-en-2-yl]nona-3,5-dien-3-amine
CID 170359714
(1E,3Z)-N'-[(2R)-2,4-dimethylpent-4-enyl]-N-methyl-N'-propyl-2-(trifluoromethyl)penta-1,3-diene-1,5-diamine
CID 173772978

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-5-cyclopropyl-N-[(4E)-4-[[5-(difluoromethyl)-2-methylidene-1-pyridinyl]methylidene]-3-methylhex-1-en-2-yl]octa-3,5-dien-3-amine?
The IUPAC name of (3E,5Z)-5-cyclopropyl-N-[(4E)-4-[[5-(difluoromethyl)-2-methylidene-1-pyridinyl]methylidene]-3-methylhex-1-en-2-yl]octa-3,5-dien-3-amine (CID 170359609) is (3E,5Z)-5-cyclopropyl-N-[(4E)-4-[[5-(difluoromethyl)-2-methylidene-1-pyridinyl]methylidene]-3-methylhex-1-en-2-yl]octa-3,5-dien-3-amine.
What is the SMILES notation for (3E,5Z)-5-cyclopropyl-N-[(4E)-4-[[5-(difluoromethyl)-2-methylidene-1-pyridinyl]methylidene]-3-methylhex-1-en-2-yl]octa-3,5-dien-3-amine?
The canonical SMILES for (3E,5Z)-5-cyclopropyl-N-[(4E)-4-[[5-(difluoromethyl)-2-methylidene-1-pyridinyl]methylidene]-3-methylhex-1-en-2-yl]octa-3,5-dien-3-amine is C=C(N/C(=C/C(=C\CC)C1CC1)CC)C(C)/C(=C/N1C=C(C(F)F)C=CC1=C)CC.
What is the InChIKey of (3E,5Z)-5-cyclopropyl-N-[(4E)-4-[[5-(difluoromethyl)-2-methylidene-1-pyridinyl]methylidene]-3-methylhex-1-en-2-yl]octa-3,5-dien-3-amine?
The InChIKey is BEWMKFLNBFFAAB-LCPVQEGYSA-N. The full InChI is InChI=1S/C26H36F2N2/c1-7-10-23(22-13-14-22)15-25(9-3)29-20(6)19(5)21(8-2)16-30-17-24(26(27)28)12-11-18(30)4/h10-12,15-17,19,22,26,29H,4,6-9,13-14H2,1-3,5H3/b21-16+,23-10+,25-15+.
What are the key properties of (3E,5Z)-5-cyclopropyl-N-[(4E)-4-[[5-(difluoromethyl)-2-methylidene-1-pyridinyl]methylidene]-3-methylhex-1-en-2-yl]octa-3,5-dien-3-amine?
(3E,5Z)-5-cyclopropyl-N-[(4E)-4-[[5-(difluoromethyl)-2-methylidene-1-pyridinyl]methylidene]-3-methylhex-1-en-2-yl]octa-3,5-dien-3-amine has a molecular weight of 414.58 g/mol, XLogP of 7.59, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-5-cyclopropyl-N-[(4E)-4-[[5-(difluoromethyl)-2-methylidene-1-pyridinyl]methylidene]-3-methylhex-1-en-2-yl]octa-3,5-dien-3-amine is sourced from PubChem (CID 170359609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).