ethene;10-[5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]pent-2-ynyl]-7-methyl-4-(pyridin-2-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

C38H36F4N6O4S — CID 168959705

IUPACethene;10-[5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]pent-2-ynyl]-7-methyl-4-(pyridin-2-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESC=C.Cn1c2nc(Cc3ccccn3)sc2c2cnn(CC#CCCOc3ccc(OCc4ccc(F)c(C(F)(F)F)c4)c(CNCCO)c3)c(=O)c21
InChIInChI=1S/C36H32F4N6O4S.C2H4/c1-45-32-27(33-34(45)44-31(51-33)19-25-7-3-4-12-42-25)21-43-46(35(32)48)14-5-2-6-16-49-26-9-11-30(24(18-26)20-41-13-15-47)50-22-23-8-10-29(37)28(17-23)36(38,39)40;1-2/h3-4,7-12,17-18,21,41,47H,6,13-16,19-20,22H2,1H3;1-2H2
InChIKeyUDPQJNDRDYTWNE-UHFFFAOYSA-N
MW748.80 g/mol
LogP6.42
Rot. Bonds13

About ethene;10-[5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]pent-2-ynyl]-7-methyl-4-(pyridin-2-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

ethene;10-[5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]pent-2-ynyl]-7-methyl-4-(pyridin-2-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (PubChem CID 168959705) has the molecular formula C38H36F4N6O4S and a molecular weight of 748.80 g/mol. Its IUPAC name is ethene;10-[5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]pent-2-ynyl]-7-methyl-4-(pyridin-2-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

Molecular Properties

Compound Nameethene;10-[5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]pent-2-ynyl]-7-methyl-4-(pyridin-2-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
PubChem CID168959705
Molecular FormulaC38H36F4N6O4S
Molecular Weight748.80 g/mol
Exact Mass748.25
IUPAC Nameethene;10-[5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]pent-2-ynyl]-7-methyl-4-(pyridin-2-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESC=C.Cn1c2nc(Cc3ccccn3)sc2c2cnn(CC#CCCOc3ccc(OCc4ccc(F)c(C(F)(F)F)c4)c(CNCCO)c3)c(=O)c21
InChIInChI=1S/C36H32F4N6O4S.C2H4/c1-45-32-27(33-34(45)44-31(51-33)19-25-7-3-4-12-42-25)21-43-46(35(32)48)14-5-2-6-16-49-26-9-11-30(24(18-26)20-41-13-15-47)50-22-23-8-10-29(37)28(17-23)36(38,39)40;1-2/h3-4,7-12,17-18,21,41,47H,6,13-16,19-20,22H2,1H3;1-2H2
InChIKeyUDPQJNDRDYTWNE-UHFFFAOYSA-N
XLogP6.42
TPSA116.32 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.80
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethene;10-[5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]pent-2-ynyl]-7-methyl-4-(pyridin-2-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The IUPAC name of ethene;10-[5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]pent-2-ynyl]-7-methyl-4-(pyridin-2-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (CID 168959705) is ethene;10-[5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]pent-2-ynyl]-7-methyl-4-(pyridin-2-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.
What is the SMILES notation for ethene;10-[5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]pent-2-ynyl]-7-methyl-4-(pyridin-2-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The canonical SMILES for ethene;10-[5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]pent-2-ynyl]-7-methyl-4-(pyridin-2-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is C=C.Cn1c2nc(Cc3ccccn3)sc2c2cnn(CC#CCCOc3ccc(OCc4ccc(F)c(C(F)(F)F)c4)c(CNCCO)c3)c(=O)c21.
What is the InChIKey of ethene;10-[5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]pent-2-ynyl]-7-methyl-4-(pyridin-2-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The InChIKey is UDPQJNDRDYTWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F4N6O4S.C2H4/c1-45-32-27(33-34(45)44-31(51-33)19-25-7-3-4-12-42-25)21-43-46(35(32)48)14-5-2-6-16-49-26-9-11-30(24(18-26)20-41-13-15-47)50-22-23-8-10-29(37)28(17-23)36(38,39)40;1-2/h3-4,7-12,17-18,21,41,47H,6,13-16,19-20,22H2,1H3;1-2H2.
What are the key properties of ethene;10-[5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]pent-2-ynyl]-7-methyl-4-(pyridin-2-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
ethene;10-[5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]pent-2-ynyl]-7-methyl-4-(pyridin-2-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one has a molecular weight of 748.80 g/mol, XLogP of 6.42, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;10-[5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]pent-2-ynyl]-7-methyl-4-(pyridin-2-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is sourced from PubChem (CID 168959705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).