ethane;(Z)-2-[[2-fluoro-1-[2-fluoro-6-[[2-fluoro-5-[(Z)-2-(methylamino)-5-(methylideneamino)pent-2-en-3-yl]cyclohexyl]methyl]phenyl]-2-methylbutylidene]amino]but-2-enal

C31H46F3N3O — CID 143951681

IUPACethane;(Z)-2-[[2-fluoro-1-[2-fluoro-6-[[2-fluoro-5-[(Z)-2-(methylamino)-5-(methylideneamino)pent-2-en-3-yl]cyclohexyl]methyl]phenyl]-2-methylbutylidene]amino]but-2-enal
SMILESC=NCC/C(=C(\C)NC)C1CCC(F)C(Cc2cccc(F)c2/C(=N/C(C=O)=C\C)C(C)(F)CC)C1.CC
InChIInChI=1S/C29H40F3N3O.C2H6/c1-7-23(18-36)35-28(29(4,32)8-2)27-21(10-9-11-26(27)31)17-22-16-20(12-13-25(22)30)24(14-15-33-5)19(3)34-6;1-2/h7,9-11,18,20,22,25,34H,5,8,12-17H2,1-4,6H3;1-2H3/b23-7-,24-19-,35-28-;
InChIKeyDTKPDQDHSOLJSP-XZPKAXSBSA-N
MW533.72 g/mol
LogP7.76
Rot. Bonds12

About ethane;(Z)-2-[[2-fluoro-1-[2-fluoro-6-[[2-fluoro-5-[(Z)-2-(methylamino)-5-(methylideneamino)pent-2-en-3-yl]cyclohexyl]methyl]phenyl]-2-methylbutylidene]amino]but-2-enal

ethane;(Z)-2-[[2-fluoro-1-[2-fluoro-6-[[2-fluoro-5-[(Z)-2-(methylamino)-5-(methylideneamino)pent-2-en-3-yl]cyclohexyl]methyl]phenyl]-2-methylbutylidene]amino]but-2-enal (PubChem CID 143951681) has the molecular formula C31H46F3N3O and a molecular weight of 533.72 g/mol. Its IUPAC name is ethane;(Z)-2-[[2-fluoro-1-[2-fluoro-6-[[2-fluoro-5-[(Z)-2-(methylamino)-5-(methylideneamino)pent-2-en-3-yl]cyclohexyl]methyl]phenyl]-2-methylbutylidene]amino]but-2-enal.

Molecular Properties

Compound Nameethane;(Z)-2-[[2-fluoro-1-[2-fluoro-6-[[2-fluoro-5-[(Z)-2-(methylamino)-5-(methylideneamino)pent-2-en-3-yl]cyclohexyl]methyl]phenyl]-2-methylbutylidene]amino]but-2-enal
PubChem CID143951681
Molecular FormulaC31H46F3N3O
Molecular Weight533.72 g/mol
Exact Mass533.36
IUPAC Nameethane;(Z)-2-[[2-fluoro-1-[2-fluoro-6-[[2-fluoro-5-[(Z)-2-(methylamino)-5-(methylideneamino)pent-2-en-3-yl]cyclohexyl]methyl]phenyl]-2-methylbutylidene]amino]but-2-enal
SMILESC=NCC/C(=C(\C)NC)C1CCC(F)C(Cc2cccc(F)c2/C(=N/C(C=O)=C\C)C(C)(F)CC)C1.CC
InChIInChI=1S/C29H40F3N3O.C2H6/c1-7-23(18-36)35-28(29(4,32)8-2)27-21(10-9-11-26(27)31)17-22-16-20(12-13-25(22)30)24(14-15-33-5)19(3)34-6;1-2/h7,9-11,18,20,22,25,34H,5,8,12-17H2,1-4,6H3;1-2H3/b23-7-,24-19-,35-28-;
InChIKeyDTKPDQDHSOLJSP-XZPKAXSBSA-N
XLogP7.76
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.72
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-2-[[2-fluoro-1-[2-fluoro-6-[[2-fluoro-5-[(Z)-2-(methylamino)-5-(methylideneamino)pent-2-en-3-yl]cyclohexyl]methyl]phenyl]-2-methylbutylidene]amino]but-2-enal?
The IUPAC name of ethane;(Z)-2-[[2-fluoro-1-[2-fluoro-6-[[2-fluoro-5-[(Z)-2-(methylamino)-5-(methylideneamino)pent-2-en-3-yl]cyclohexyl]methyl]phenyl]-2-methylbutylidene]amino]but-2-enal (CID 143951681) is ethane;(Z)-2-[[2-fluoro-1-[2-fluoro-6-[[2-fluoro-5-[(Z)-2-(methylamino)-5-(methylideneamino)pent-2-en-3-yl]cyclohexyl]methyl]phenyl]-2-methylbutylidene]amino]but-2-enal.
What is the SMILES notation for ethane;(Z)-2-[[2-fluoro-1-[2-fluoro-6-[[2-fluoro-5-[(Z)-2-(methylamino)-5-(methylideneamino)pent-2-en-3-yl]cyclohexyl]methyl]phenyl]-2-methylbutylidene]amino]but-2-enal?
The canonical SMILES for ethane;(Z)-2-[[2-fluoro-1-[2-fluoro-6-[[2-fluoro-5-[(Z)-2-(methylamino)-5-(methylideneamino)pent-2-en-3-yl]cyclohexyl]methyl]phenyl]-2-methylbutylidene]amino]but-2-enal is C=NCC/C(=C(\C)NC)C1CCC(F)C(Cc2cccc(F)c2/C(=N/C(C=O)=C\C)C(C)(F)CC)C1.CC.
What is the InChIKey of ethane;(Z)-2-[[2-fluoro-1-[2-fluoro-6-[[2-fluoro-5-[(Z)-2-(methylamino)-5-(methylideneamino)pent-2-en-3-yl]cyclohexyl]methyl]phenyl]-2-methylbutylidene]amino]but-2-enal?
The InChIKey is DTKPDQDHSOLJSP-XZPKAXSBSA-N. The full InChI is InChI=1S/C29H40F3N3O.C2H6/c1-7-23(18-36)35-28(29(4,32)8-2)27-21(10-9-11-26(27)31)17-22-16-20(12-13-25(22)30)24(14-15-33-5)19(3)34-6;1-2/h7,9-11,18,20,22,25,34H,5,8,12-17H2,1-4,6H3;1-2H3/b23-7-,24-19-,35-28-;.
What are the key properties of ethane;(Z)-2-[[2-fluoro-1-[2-fluoro-6-[[2-fluoro-5-[(Z)-2-(methylamino)-5-(methylideneamino)pent-2-en-3-yl]cyclohexyl]methyl]phenyl]-2-methylbutylidene]amino]but-2-enal?
ethane;(Z)-2-[[2-fluoro-1-[2-fluoro-6-[[2-fluoro-5-[(Z)-2-(methylamino)-5-(methylideneamino)pent-2-en-3-yl]cyclohexyl]methyl]phenyl]-2-methylbutylidene]amino]but-2-enal has a molecular weight of 533.72 g/mol, XLogP of 7.76, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-2-[[2-fluoro-1-[2-fluoro-6-[[2-fluoro-5-[(Z)-2-(methylamino)-5-(methylideneamino)pent-2-en-3-yl]cyclohexyl]methyl]phenyl]-2-methylbutylidene]amino]but-2-enal is sourced from PubChem (CID 143951681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).