ethane;ethyl 7-[1-[2-[2-[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,6-bis(trifluoromethyl)cyclohepta-1,6-dien-1-yl]methyl]amino]ethyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]heptanoate

C36H55F9N6O2 — CID 143538956

IUPACethane;ethyl 7-[1-[2-[2-[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,6-bis(trifluoromethyl)cyclohepta-1,6-dien-1-yl]methyl]amino]ethyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]heptanoate
SMILESCC.CCOC(=O)CCCCCCN(C)C(CC)c1ccc(C(F)(F)F)cc1CCN(CC1=CC(C(F)(F)F)CCC(C(F)(F)F)=C1)/C(N)=N/N(C)N
InChIInChI=1S/C34H49F9N6O2.C2H6/c1-5-29(47(3)17-10-8-7-9-11-30(50)51-6-2)28-15-14-27(34(41,42)43)21-24(28)16-18-49(31(44)46-48(4)45)22-23-19-25(32(35,36)37)12-13-26(20-23)33(38,39)40;1-2/h14-15,19-21,25,29H,5-13,16-18,22,45H2,1-4H3,(H2,44,46);1-2H3
InChIKeyRZSNFRFUNYVFAO-UHFFFAOYSA-N
MW774.86 g/mol
LogP8.90
Rot. Bonds17

About ethane;ethyl 7-[1-[2-[2-[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,6-bis(trifluoromethyl)cyclohepta-1,6-dien-1-yl]methyl]amino]ethyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]heptanoate

ethane;ethyl 7-[1-[2-[2-[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,6-bis(trifluoromethyl)cyclohepta-1,6-dien-1-yl]methyl]amino]ethyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]heptanoate (PubChem CID 143538956) has the molecular formula C36H55F9N6O2 and a molecular weight of 774.86 g/mol. Its IUPAC name is ethane;ethyl 7-[1-[2-[2-[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,6-bis(trifluoromethyl)cyclohepta-1,6-dien-1-yl]methyl]amino]ethyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]heptanoate.

Molecular Properties

Compound Nameethane;ethyl 7-[1-[2-[2-[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,6-bis(trifluoromethyl)cyclohepta-1,6-dien-1-yl]methyl]amino]ethyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]heptanoate
PubChem CID143538956
Molecular FormulaC36H55F9N6O2
Molecular Weight774.86 g/mol
Exact Mass774.42
IUPAC Nameethane;ethyl 7-[1-[2-[2-[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,6-bis(trifluoromethyl)cyclohepta-1,6-dien-1-yl]methyl]amino]ethyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]heptanoate
SMILESCC.CCOC(=O)CCCCCCN(C)C(CC)c1ccc(C(F)(F)F)cc1CCN(CC1=CC(C(F)(F)F)CCC(C(F)(F)F)=C1)/C(N)=N/N(C)N
InChIInChI=1S/C34H49F9N6O2.C2H6/c1-5-29(47(3)17-10-8-7-9-11-30(50)51-6-2)28-15-14-27(34(41,42)43)21-24(28)16-18-49(31(44)46-48(4)45)22-23-19-25(32(35,36)37)12-13-26(20-23)33(38,39)40;1-2/h14-15,19-21,25,29H,5-13,16-18,22,45H2,1-4H3,(H2,44,46);1-2H3
InChIKeyRZSNFRFUNYVFAO-UHFFFAOYSA-N
XLogP8.90
TPSA100.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.86
LogP ≤ 58.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethane;ethyl 7-[1-[2-[2-[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,6-bis(trifluoromethyl)cyclohepta-1,6-dien-1-yl]methyl]amino]ethyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]heptanoate with MolForge

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Related Compounds

5-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(N-methyliminocarbamohydrazonoyl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]pentanoic acid
CID 173495967
ethyl 6-[4-(trifluoromethyl)phenyl]hexanoate
CID 11737774
2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(1-methoxy-2-methylpropyl)-5-(trifluoromethyl)phenyl]methyl]guanidine
CID 143539096
5-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[(E)-N'-(methylamino)carbamimidoyl]amino]methyl]-4-(trifluoromethyl)phenyl]ethyl-methylamino]pentanoic acid
CID 143539031
ethyl 3-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]propanoate
CID 59161865
2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine
CID 143539062
ethyl 2-[[2-hydroxy-4-(trifluoromethyl)phenyl]methyl-[[4-(tridecanoylamino)phenyl]methyl]amino]acetate
CID 141074425
ethyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate
CID 24727520
2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(2-methyl-1-morpholin-4-ylhexyl)-5-(trifluoromethyl)phenyl]methyl]guanidine
CID 143538984
ethyl 7-[2-oxo-5-[3-oxo-4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoate
CID 20801281
ethyl 2-hydroxy-2-[2-hydroxy-4-(trifluoromethyl)phenyl]acetate
CID 117414481
ethyl 2-(3-ethoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate
CID 134644955

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 7-[1-[2-[2-[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,6-bis(trifluoromethyl)cyclohepta-1,6-dien-1-yl]methyl]amino]ethyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]heptanoate?
The IUPAC name of ethane;ethyl 7-[1-[2-[2-[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,6-bis(trifluoromethyl)cyclohepta-1,6-dien-1-yl]methyl]amino]ethyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]heptanoate (CID 143538956) is ethane;ethyl 7-[1-[2-[2-[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,6-bis(trifluoromethyl)cyclohepta-1,6-dien-1-yl]methyl]amino]ethyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]heptanoate.
What is the SMILES notation for ethane;ethyl 7-[1-[2-[2-[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,6-bis(trifluoromethyl)cyclohepta-1,6-dien-1-yl]methyl]amino]ethyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]heptanoate?
The canonical SMILES for ethane;ethyl 7-[1-[2-[2-[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,6-bis(trifluoromethyl)cyclohepta-1,6-dien-1-yl]methyl]amino]ethyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]heptanoate is CC.CCOC(=O)CCCCCCN(C)C(CC)c1ccc(C(F)(F)F)cc1CCN(CC1=CC(C(F)(F)F)CCC(C(F)(F)F)=C1)/C(N)=N/N(C)N.
What is the InChIKey of ethane;ethyl 7-[1-[2-[2-[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,6-bis(trifluoromethyl)cyclohepta-1,6-dien-1-yl]methyl]amino]ethyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]heptanoate?
The InChIKey is RZSNFRFUNYVFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49F9N6O2.C2H6/c1-5-29(47(3)17-10-8-7-9-11-30(50)51-6-2)28-15-14-27(34(41,42)43)21-24(28)16-18-49(31(44)46-48(4)45)22-23-19-25(32(35,36)37)12-13-26(20-23)33(38,39)40;1-2/h14-15,19-21,25,29H,5-13,16-18,22,45H2,1-4H3,(H2,44,46);1-2H3.
What are the key properties of ethane;ethyl 7-[1-[2-[2-[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,6-bis(trifluoromethyl)cyclohepta-1,6-dien-1-yl]methyl]amino]ethyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]heptanoate?
ethane;ethyl 7-[1-[2-[2-[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,6-bis(trifluoromethyl)cyclohepta-1,6-dien-1-yl]methyl]amino]ethyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]heptanoate has a molecular weight of 774.86 g/mol, XLogP of 8.90, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 7-[1-[2-[2-[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,6-bis(trifluoromethyl)cyclohepta-1,6-dien-1-yl]methyl]amino]ethyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]heptanoate is sourced from PubChem (CID 143538956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).