ethane;ethyl formate;2-methyl-N-[[5-(nonan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl]propanamide

C34H53F3N4O4 — CID 177046344

IUPACethane;ethyl formate;2-methyl-N-[[5-(nonan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl]propanamide
SMILESCC.CCCCCCC(CC)Nc1nnc2c(c1CNC(=O)C(C)C)CCCOCc1cc(C(F)(F)F)ccc1-2.CCOC=O
InChIInChI=1S/C29H41F3N4O2.C3H6O2.C2H6/c1-5-7-8-9-11-22(6-2)34-27-25(17-33-28(37)19(3)4)24-12-10-15-38-18-20-16-21(29(30,31)32)13-14-23(20)26(24)35-36-27;1-2-5-3-4;1-2/h13-14,16,19,22H,5-12,15,17-18H2,1-4H3,(H,33,37)(H,34,36);3H,2H2,1H3;1-2H3
InChIKeyQNIWTYSLLIQZHW-UHFFFAOYSA-N
MW638.82 g/mol
LogP8.26
Rot. Bonds13

About ethane;ethyl formate;2-methyl-N-[[5-(nonan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl]propanamide

ethane;ethyl formate;2-methyl-N-[[5-(nonan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl]propanamide (PubChem CID 177046344) has the molecular formula C34H53F3N4O4 and a molecular weight of 638.82 g/mol. Its IUPAC name is ethane;ethyl formate;2-methyl-N-[[5-(nonan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl]propanamide.

Molecular Properties

Compound Nameethane;ethyl formate;2-methyl-N-[[5-(nonan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl]propanamide
PubChem CID177046344
Molecular FormulaC34H53F3N4O4
Molecular Weight638.82 g/mol
Exact Mass638.40
IUPAC Nameethane;ethyl formate;2-methyl-N-[[5-(nonan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl]propanamide
SMILESCC.CCCCCCC(CC)Nc1nnc2c(c1CNC(=O)C(C)C)CCCOCc1cc(C(F)(F)F)ccc1-2.CCOC=O
InChIInChI=1S/C29H41F3N4O2.C3H6O2.C2H6/c1-5-7-8-9-11-22(6-2)34-27-25(17-33-28(37)19(3)4)24-12-10-15-38-18-20-16-21(29(30,31)32)13-14-23(20)26(24)35-36-27;1-2-5-3-4;1-2/h13-14,16,19,22H,5-12,15,17-18H2,1-4H3,(H,33,37)(H,34,36);3H,2H2,1H3;1-2H3
InChIKeyQNIWTYSLLIQZHW-UHFFFAOYSA-N
XLogP8.26
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.82
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethane;ethyl formate;2-methyl-N-[[5-(nonan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl formate;2-methyl-N-[[5-(nonan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl]propanamide?
The IUPAC name of ethane;ethyl formate;2-methyl-N-[[5-(nonan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl]propanamide (CID 177046344) is ethane;ethyl formate;2-methyl-N-[[5-(nonan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl]propanamide.
What is the SMILES notation for ethane;ethyl formate;2-methyl-N-[[5-(nonan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl]propanamide?
The canonical SMILES for ethane;ethyl formate;2-methyl-N-[[5-(nonan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl]propanamide is CC.CCCCCCC(CC)Nc1nnc2c(c1CNC(=O)C(C)C)CCCOCc1cc(C(F)(F)F)ccc1-2.CCOC=O.
What is the InChIKey of ethane;ethyl formate;2-methyl-N-[[5-(nonan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl]propanamide?
The InChIKey is QNIWTYSLLIQZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41F3N4O2.C3H6O2.C2H6/c1-5-7-8-9-11-22(6-2)34-27-25(17-33-28(37)19(3)4)24-12-10-15-38-18-20-16-21(29(30,31)32)13-14-23(20)26(24)35-36-27;1-2-5-3-4;1-2/h13-14,16,19,22H,5-12,15,17-18H2,1-4H3,(H,33,37)(H,34,36);3H,2H2,1H3;1-2H3.
What are the key properties of ethane;ethyl formate;2-methyl-N-[[5-(nonan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl]propanamide?
ethane;ethyl formate;2-methyl-N-[[5-(nonan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl]propanamide has a molecular weight of 638.82 g/mol, XLogP of 8.26, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl formate;2-methyl-N-[[5-(nonan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl]propanamide is sourced from PubChem (CID 177046344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).