(2E)-N'-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-5-methyl-N,2-bis(3-methylpent-2-en-2-yl)-4-piperidin-1-ylhexa-2,4-dienimidamide;ethane;pentane

C39H65F3N4 — CID 168949091

IUPAC(2E)-N'-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-5-methyl-N,2-bis(3-methylpent-2-en-2-yl)-4-piperidin-1-ylhexa-2,4-dienimidamide;ethane;pentane
SMILESCC.CCC(C)=C(C)NC(=N\Cc1cccc(C(N)(F)F)c1F)/C(=C/C(=C(C)C)N1CCCCC1)C(C)=C(C)CC.CCCCC
InChIInChI=1S/C32H47F3N4.C5H12.C2H6/c1-9-22(5)24(7)27(19-29(21(3)4)39-17-12-11-13-18-39)31(38-25(8)23(6)10-2)37-20-26-15-14-16-28(30(26)33)32(34,35)36;1-3-5-4-2;1-2/h14-16,19H,9-13,17-18,20,36H2,1-8H3,(H,37,38);3-5H2,1-2H3;1-2H3/b24-22?,25-23?,27-19+;;
InChIKeyOFFCQXNGVMKYNV-YWGUHLOYSA-N
MW646.97 g/mol
LogP11.70
Rot. Bonds12

About (2E)-N'-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-5-methyl-N,2-bis(3-methylpent-2-en-2-yl)-4-piperidin-1-ylhexa-2,4-dienimidamide;ethane;pentane

(2E)-N'-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-5-methyl-N,2-bis(3-methylpent-2-en-2-yl)-4-piperidin-1-ylhexa-2,4-dienimidamide;ethane;pentane (PubChem CID 168949091) has the molecular formula C39H65F3N4 and a molecular weight of 646.97 g/mol. Its IUPAC name is (2E)-N'-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-5-methyl-N,2-bis(3-methylpent-2-en-2-yl)-4-piperidin-1-ylhexa-2,4-dienimidamide;ethane;pentane.

Molecular Properties

Compound Name(2E)-N'-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-5-methyl-N,2-bis(3-methylpent-2-en-2-yl)-4-piperidin-1-ylhexa-2,4-dienimidamide;ethane;pentane
PubChem CID168949091
Molecular FormulaC39H65F3N4
Molecular Weight646.97 g/mol
Exact Mass646.52
IUPAC Name(2E)-N'-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-5-methyl-N,2-bis(3-methylpent-2-en-2-yl)-4-piperidin-1-ylhexa-2,4-dienimidamide;ethane;pentane
SMILESCC.CCC(C)=C(C)NC(=N\Cc1cccc(C(N)(F)F)c1F)/C(=C/C(=C(C)C)N1CCCCC1)C(C)=C(C)CC.CCCCC
InChIInChI=1S/C32H47F3N4.C5H12.C2H6/c1-9-22(5)24(7)27(19-29(21(3)4)39-17-12-11-13-18-39)31(38-25(8)23(6)10-2)37-20-26-15-14-16-28(30(26)33)32(34,35)36;1-3-5-4-2;1-2/h14-16,19H,9-13,17-18,20,36H2,1-8H3,(H,37,38);3-5H2,1-2H3;1-2H3/b24-22?,25-23?,27-19+;;
InChIKeyOFFCQXNGVMKYNV-YWGUHLOYSA-N
XLogP11.70
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.97
LogP ≤ 511.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-N'-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-5-methyl-N,2-bis(3-methylpent-2-en-2-yl)-4-piperidin-1-ylhexa-2,4-dienimidamide;ethane;pentane?
The IUPAC name of (2E)-N'-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-5-methyl-N,2-bis(3-methylpent-2-en-2-yl)-4-piperidin-1-ylhexa-2,4-dienimidamide;ethane;pentane (CID 168949091) is (2E)-N'-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-5-methyl-N,2-bis(3-methylpent-2-en-2-yl)-4-piperidin-1-ylhexa-2,4-dienimidamide;ethane;pentane.
What is the SMILES notation for (2E)-N'-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-5-methyl-N,2-bis(3-methylpent-2-en-2-yl)-4-piperidin-1-ylhexa-2,4-dienimidamide;ethane;pentane?
The canonical SMILES for (2E)-N'-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-5-methyl-N,2-bis(3-methylpent-2-en-2-yl)-4-piperidin-1-ylhexa-2,4-dienimidamide;ethane;pentane is CC.CCC(C)=C(C)NC(=N\Cc1cccc(C(N)(F)F)c1F)/C(=C/C(=C(C)C)N1CCCCC1)C(C)=C(C)CC.CCCCC.
What is the InChIKey of (2E)-N'-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-5-methyl-N,2-bis(3-methylpent-2-en-2-yl)-4-piperidin-1-ylhexa-2,4-dienimidamide;ethane;pentane?
The InChIKey is OFFCQXNGVMKYNV-YWGUHLOYSA-N. The full InChI is InChI=1S/C32H47F3N4.C5H12.C2H6/c1-9-22(5)24(7)27(19-29(21(3)4)39-17-12-11-13-18-39)31(38-25(8)23(6)10-2)37-20-26-15-14-16-28(30(26)33)32(34,35)36;1-3-5-4-2;1-2/h14-16,19H,9-13,17-18,20,36H2,1-8H3,(H,37,38);3-5H2,1-2H3;1-2H3/b24-22?,25-23?,27-19+;;.
What are the key properties of (2E)-N'-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-5-methyl-N,2-bis(3-methylpent-2-en-2-yl)-4-piperidin-1-ylhexa-2,4-dienimidamide;ethane;pentane?
(2E)-N'-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-5-methyl-N,2-bis(3-methylpent-2-en-2-yl)-4-piperidin-1-ylhexa-2,4-dienimidamide;ethane;pentane has a molecular weight of 646.97 g/mol, XLogP of 11.70, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N'-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-5-methyl-N,2-bis(3-methylpent-2-en-2-yl)-4-piperidin-1-ylhexa-2,4-dienimidamide;ethane;pentane is sourced from PubChem (CID 168949091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).