ethane;(12S)-3,7,12-trimethyl-13-(2,2,2-trifluoroethyl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene

C16H21F3N4O — CID 170726493

IUPACethane;(12S)-3,7,12-trimethyl-13-(2,2,2-trifluoroethyl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
SMILESCC.Cc1cc2nc(C)nc3c2c(n1)OC[C@H](C)N3CC(F)(F)F
InChIInChI=1S/C14H15F3N4O.C2H6/c1-7-4-10-11-12(20-9(3)19-10)21(6-14(15,16)17)8(2)5-22-13(11)18-7;1-2/h4,8H,5-6H2,1-3H3;1-2H3/t8-;/m0./s1
InChIKeyZNFSUFDFXWOAHT-QRPNPIFTSA-N
MW342.37 g/mol
LogP3.82
Rot. Bonds1

About ethane;(12S)-3,7,12-trimethyl-13-(2,2,2-trifluoroethyl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene

ethane;(12S)-3,7,12-trimethyl-13-(2,2,2-trifluoroethyl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene (PubChem CID 170726493) has the molecular formula C16H21F3N4O and a molecular weight of 342.37 g/mol. Its IUPAC name is ethane;(12S)-3,7,12-trimethyl-13-(2,2,2-trifluoroethyl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene.

Molecular Properties

Compound Nameethane;(12S)-3,7,12-trimethyl-13-(2,2,2-trifluoroethyl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
PubChem CID170726493
Molecular FormulaC16H21F3N4O
Molecular Weight342.37 g/mol
Exact Mass342.17
IUPAC Nameethane;(12S)-3,7,12-trimethyl-13-(2,2,2-trifluoroethyl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
SMILESCC.Cc1cc2nc(C)nc3c2c(n1)OC[C@H](C)N3CC(F)(F)F
InChIInChI=1S/C14H15F3N4O.C2H6/c1-7-4-10-11-12(20-9(3)19-10)21(6-14(15,16)17)8(2)5-22-13(11)18-7;1-2/h4,8H,5-6H2,1-3H3;1-2H3/t8-;/m0./s1
InChIKeyZNFSUFDFXWOAHT-QRPNPIFTSA-N
XLogP3.82
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethane;(12S)-3,7,12-trimethyl-13-(2,2,2-trifluoroethyl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-dimethyl-2-(2-(4-(4-methylpiperazin-1-yl)phenyl)quinazolin-4-yloxy)ethanamine
CID 11474810
[6-Methoxy-5-(6-methyl-pyrimidin-4-yl)-pyridin-2-yl]-[6-methyl-8-(2,2,2-trifluoro-ethyl)-5,6,7,8-tetrahydro-9-oxa-1,6-diaza-benzocyclohepten-2-yl]-amine
CID 68755416
N-methyl-N-(2-phenoxyethyl)-2-[5-(trifluoromethyl)pyridin-3-yl]quinazolin-4-amine
CID 137469980
5-[2-(Difluoromethyl)-6-methyl-4-pyridinyl]-4-[2-[ethyl-[2-(methylideneamino)propoxymethyl]amino]ethoxy]-6-(4-fluorophenyl)pyrimidin-2-amine
CID 153393227
2-Chloro-6,7-dimethyl-4-[[3-(trifluoromethyl)cyclobutyl]methoxy]pyrido[2,3-d]pyrimidine
CID 157044456
2-Chloro-4-[(3,3-difluorocyclobutyl)methoxy]-6,7-dimethylpyrido[2,3-d]pyrimidine
CID 157045705
1-[2-(2-Methylquinazolin-4-yl)oxyethyl]-4-(trifluoromethyl)piperidin-4-ol
CID 162349511
1-[3-(2-Methylquinazolin-4-yl)oxypropyl]-4-(trifluoromethyl)piperidin-4-ol
CID 162349517
1-[3-[2-(Difluoromethyl)quinazolin-4-yl]oxypropyl]-4-methylpiperidin-4-ol
CID 162349518
(4R)-N-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]-N-ethyl-4-methyl-4,5-dihydro-1,3-oxazol-2-amine
CID 162480874
N-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]quinazolin-4-amine
CID 162513891
2-chloro-6,7-dimethyl-4-[[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methoxy]pyrido[2,3-d]pyrimidine
CID 166561359

Frequently Asked Questions

What is the IUPAC name of ethane;(12S)-3,7,12-trimethyl-13-(2,2,2-trifluoroethyl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene?
The IUPAC name of ethane;(12S)-3,7,12-trimethyl-13-(2,2,2-trifluoroethyl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene (CID 170726493) is ethane;(12S)-3,7,12-trimethyl-13-(2,2,2-trifluoroethyl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene.
What is the SMILES notation for ethane;(12S)-3,7,12-trimethyl-13-(2,2,2-trifluoroethyl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene?
The canonical SMILES for ethane;(12S)-3,7,12-trimethyl-13-(2,2,2-trifluoroethyl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene is CC.Cc1cc2nc(C)nc3c2c(n1)OC[C@H](C)N3CC(F)(F)F.
What is the InChIKey of ethane;(12S)-3,7,12-trimethyl-13-(2,2,2-trifluoroethyl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene?
The InChIKey is ZNFSUFDFXWOAHT-QRPNPIFTSA-N. The full InChI is InChI=1S/C14H15F3N4O.C2H6/c1-7-4-10-11-12(20-9(3)19-10)21(6-14(15,16)17)8(2)5-22-13(11)18-7;1-2/h4,8H,5-6H2,1-3H3;1-2H3/t8-;/m0./s1.
What are the key properties of ethane;(12S)-3,7,12-trimethyl-13-(2,2,2-trifluoroethyl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene?
ethane;(12S)-3,7,12-trimethyl-13-(2,2,2-trifluoroethyl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene has a molecular weight of 342.37 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(12S)-3,7,12-trimethyl-13-(2,2,2-trifluoroethyl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene is sourced from PubChem (CID 170726493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).