ethyl formate;3-[5-(octan-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]propanoic acid

C29H40F3N3O5 — CID 177046346

IUPACethyl formate;3-[5-(octan-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]propanoic acid
SMILESCCCCCC(CC)Nc1nnc2c(c1CCC(=O)O)CCCOCc1cc(C(F)(F)F)ccc1-2.CCOC=O
InChIInChI=1S/C26H34F3N3O3.C3H6O2/c1-3-5-6-8-19(4-2)30-25-22(12-13-23(33)34)21-9-7-14-35-16-17-15-18(26(27,28)29)10-11-20(17)24(21)31-32-25;1-2-5-3-4/h10-11,15,19H,3-9,12-14,16H2,1-2H3,(H,30,32)(H,33,34);3H,2H2,1H3
InChIKeyGCMINRCHTMOLHP-UHFFFAOYSA-N
MW567.65 g/mol
LogP6.59
Rot. Bonds12

About ethyl formate;3-[5-(octan-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]propanoic acid

ethyl formate;3-[5-(octan-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]propanoic acid (PubChem CID 177046346) has the molecular formula C29H40F3N3O5 and a molecular weight of 567.65 g/mol. Its IUPAC name is ethyl formate;3-[5-(octan-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]propanoic acid.

Molecular Properties

Compound Nameethyl formate;3-[5-(octan-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]propanoic acid
PubChem CID177046346
Molecular FormulaC29H40F3N3O5
Molecular Weight567.65 g/mol
Exact Mass567.29
IUPAC Nameethyl formate;3-[5-(octan-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]propanoic acid
SMILESCCCCCC(CC)Nc1nnc2c(c1CCC(=O)O)CCCOCc1cc(C(F)(F)F)ccc1-2.CCOC=O
InChIInChI=1S/C26H34F3N3O3.C3H6O2/c1-3-5-6-8-19(4-2)30-25-22(12-13-23(33)34)21-9-7-14-35-16-17-15-18(26(27,28)29)10-11-20(17)24(21)31-32-25;1-2-5-3-4/h10-11,15,19H,3-9,12-14,16H2,1-2H3,(H,30,32)(H,33,34);3H,2H2,1H3
InChIKeyGCMINRCHTMOLHP-UHFFFAOYSA-N
XLogP6.59
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.65
LogP ≤ 56.59
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 ethyl formate;3-[5-(octan-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]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl formate;3-[5-(octan-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]propanoic acid?
The IUPAC name of ethyl formate;3-[5-(octan-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]propanoic acid (CID 177046346) is ethyl formate;3-[5-(octan-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]propanoic acid.
What is the SMILES notation for ethyl formate;3-[5-(octan-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]propanoic acid?
The canonical SMILES for ethyl formate;3-[5-(octan-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]propanoic acid is CCCCCC(CC)Nc1nnc2c(c1CCC(=O)O)CCCOCc1cc(C(F)(F)F)ccc1-2.CCOC=O.
What is the InChIKey of ethyl formate;3-[5-(octan-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]propanoic acid?
The InChIKey is GCMINRCHTMOLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N3O3.C3H6O2/c1-3-5-6-8-19(4-2)30-25-22(12-13-23(33)34)21-9-7-14-35-16-17-15-18(26(27,28)29)10-11-20(17)24(21)31-32-25;1-2-5-3-4/h10-11,15,19H,3-9,12-14,16H2,1-2H3,(H,30,32)(H,33,34);3H,2H2,1H3.
What are the key properties of ethyl formate;3-[5-(octan-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]propanoic acid?
ethyl formate;3-[5-(octan-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]propanoic acid has a molecular weight of 567.65 g/mol, XLogP of 6.59, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl formate;3-[5-(octan-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]propanoic acid is sourced from PubChem (CID 177046346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).