ethyl formate;methanamine;N-[[5-[[(3S)-octan-3-yl]amino]-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl]formamide

C29H44F3N5O4 — CID 177046284

IUPACethyl formate;methanamine;N-[[5-[[(3S)-octan-3-yl]amino]-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl]formamide
SMILESCCCCC[C@H](CC)Nc1nnc2c(c1CNC=O)CCCOCc1cc(C(F)(F)F)ccc1-2.CCOC=O.CN
InChIInChI=1S/C25H33F3N4O2.C3H6O2.CH5N/c1-3-5-6-8-19(4-2)30-24-22(14-29-16-33)21-9-7-12-34-15-17-13-18(25(26,27)28)10-11-20(17)23(21)31-32-24;1-2-5-3-4;1-2/h10-11,13,16,19H,3-9,12,14-15H2,1-2H3,(H,29,33)(H,30,32);3H,2H2,1H3;2H2,1H3/t19-;;/m0../s1
InChIKeyWQOSGQQIFWCUBR-TXEPZDRESA-N
MW583.70 g/mol
LogP5.40
Rot. Bonds12

About ethyl formate;methanamine;N-[[5-[[(3S)-octan-3-yl]amino]-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl]formamide

ethyl formate;methanamine;N-[[5-[[(3S)-octan-3-yl]amino]-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl]formamide (PubChem CID 177046284) has the molecular formula C29H44F3N5O4 and a molecular weight of 583.70 g/mol. Its IUPAC name is ethyl formate;methanamine;N-[[5-[[(3S)-octan-3-yl]amino]-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl]formamide.

Molecular Properties

Compound Nameethyl formate;methanamine;N-[[5-[[(3S)-octan-3-yl]amino]-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl]formamide
PubChem CID177046284
Molecular FormulaC29H44F3N5O4
Molecular Weight583.70 g/mol
Exact Mass583.33
IUPAC Nameethyl formate;methanamine;N-[[5-[[(3S)-octan-3-yl]amino]-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl]formamide
SMILESCCCCC[C@H](CC)Nc1nnc2c(c1CNC=O)CCCOCc1cc(C(F)(F)F)ccc1-2.CCOC=O.CN
InChIInChI=1S/C25H33F3N4O2.C3H6O2.CH5N/c1-3-5-6-8-19(4-2)30-24-22(14-29-16-33)21-9-7-12-34-15-17-13-18(25(26,27)28)10-11-20(17)23(21)31-32-24;1-2-5-3-4;1-2/h10-11,13,16,19H,3-9,12,14-15H2,1-2H3,(H,29,33)(H,30,32);3H,2H2,1H3;2H2,1H3/t19-;;/m0../s1
InChIKeyWQOSGQQIFWCUBR-TXEPZDRESA-N
XLogP5.40
TPSA128.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.70
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl formate;methanamine;N-[[5-[[(3S)-octan-3-yl]amino]-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl]formamide with MolForge

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Related Compounds

1-[2-(difluoromethyl)-4-methylphenyl]-N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-amine
CID 169230435
4-[2-(difluoromethyl)-4-methylphenyl]-N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-amine
CID 169230444
Ethyl formate;methyl 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]propanoate
CID 177046106
ethyl formate;formamide;6-(methoxymethyl)-N-[(3S)-octan-3-yl]-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine
CID 177046126
6-(aminomethyl)-N-(2-ethylheptyl)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;ethyl formate
CID 177046158
6-Butyl-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-17-ol;formic acid
CID 177046212
6-butyl-N-octan-3-yl-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;formic acid
CID 177046227
6-(aminomethyl)-N-octan-3-yl-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;ethyl formate
CID 177046292
methyl formate;5-[[(3S)-octan-3-yl]amino]-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol
CID 177046311
Ethyl formate;5-(2-ethylheptylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaene-6-carbonitrile
CID 177046333
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
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

Frequently Asked Questions

What is the IUPAC name of ethyl formate;methanamine;N-[[5-[[(3S)-octan-3-yl]amino]-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl]formamide?
The IUPAC name of ethyl formate;methanamine;N-[[5-[[(3S)-octan-3-yl]amino]-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl]formamide (CID 177046284) is ethyl formate;methanamine;N-[[5-[[(3S)-octan-3-yl]amino]-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl]formamide.
What is the SMILES notation for ethyl formate;methanamine;N-[[5-[[(3S)-octan-3-yl]amino]-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl]formamide?
The canonical SMILES for ethyl formate;methanamine;N-[[5-[[(3S)-octan-3-yl]amino]-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl]formamide is CCCCC[C@H](CC)Nc1nnc2c(c1CNC=O)CCCOCc1cc(C(F)(F)F)ccc1-2.CCOC=O.CN.
What is the InChIKey of ethyl formate;methanamine;N-[[5-[[(3S)-octan-3-yl]amino]-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl]formamide?
The InChIKey is WQOSGQQIFWCUBR-TXEPZDRESA-N. The full InChI is InChI=1S/C25H33F3N4O2.C3H6O2.CH5N/c1-3-5-6-8-19(4-2)30-24-22(14-29-16-33)21-9-7-12-34-15-17-13-18(25(26,27)28)10-11-20(17)23(21)31-32-24;1-2-5-3-4;1-2/h10-11,13,16,19H,3-9,12,14-15H2,1-2H3,(H,29,33)(H,30,32);3H,2H2,1H3;2H2,1H3/t19-;;/m0../s1.
What are the key properties of ethyl formate;methanamine;N-[[5-[[(3S)-octan-3-yl]amino]-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl]formamide?
ethyl formate;methanamine;N-[[5-[[(3S)-octan-3-yl]amino]-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl]formamide has a molecular weight of 583.70 g/mol, XLogP of 5.40, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl formate;methanamine;N-[[5-[[(3S)-octan-3-yl]amino]-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl]formamide is sourced from PubChem (CID 177046284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).