N-methyl-1-oxo-N-[2,2,2-trifluoro-1-[4-(11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-yl)phenyl]ethyl]thiane-4-carboxamide

C27H28F4N4O2S — CID 176945520

IUPACN-methyl-1-oxo-N-[2,2,2-trifluoro-1-[4-(11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-yl)phenyl]ethyl]thiane-4-carboxamide
SMILESCN(C(=O)C1CCS(=O)CC1)C(c1ccc(C2CC3(CCC3)c3c2cnc2cc(F)nn32)cc1)C(F)(F)F
InChIInChI=1S/C27H28F4N4O2S/c1-34(25(36)18-7-11-38(37)12-8-18)23(27(29,30)31)17-5-3-16(4-6-17)19-14-26(9-2-10-26)24-20(19)15-32-22-13-21(28)33-35(22)24/h3-6,13,15,18-19,23H,2,7-12,14H2,1H3
InChIKeyUGFNWKBUHMXYKV-UHFFFAOYSA-N
MW548.61 g/mol
LogP5.05
Rot. Bonds4

About N-methyl-1-oxo-N-[2,2,2-trifluoro-1-[4-(11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-yl)phenyl]ethyl]thiane-4-carboxamide

N-methyl-1-oxo-N-[2,2,2-trifluoro-1-[4-(11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-yl)phenyl]ethyl]thiane-4-carboxamide (PubChem CID 176945520) has the molecular formula C27H28F4N4O2S and a molecular weight of 548.61 g/mol. Its IUPAC name is N-methyl-1-oxo-N-[2,2,2-trifluoro-1-[4-(11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-yl)phenyl]ethyl]thiane-4-carboxamide.

Molecular Properties

Compound NameN-methyl-1-oxo-N-[2,2,2-trifluoro-1-[4-(11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-yl)phenyl]ethyl]thiane-4-carboxamide
PubChem CID176945520
Molecular FormulaC27H28F4N4O2S
Molecular Weight548.61 g/mol
Exact Mass548.19
IUPAC NameN-methyl-1-oxo-N-[2,2,2-trifluoro-1-[4-(11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-yl)phenyl]ethyl]thiane-4-carboxamide
SMILESCN(C(=O)C1CCS(=O)CC1)C(c1ccc(C2CC3(CCC3)c3c2cnc2cc(F)nn32)cc1)C(F)(F)F
InChIInChI=1S/C27H28F4N4O2S/c1-34(25(36)18-7-11-38(37)12-8-18)23(27(29,30)31)17-5-3-16(4-6-17)19-14-26(9-2-10-26)24-20(19)15-32-22-13-21(28)33-35(22)24/h3-6,13,15,18-19,23H,2,7-12,14H2,1H3
InChIKeyUGFNWKBUHMXYKV-UHFFFAOYSA-N
XLogP5.05
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.61
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-oxo-N-[2,2,2-trifluoro-1-[4-(11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-yl)phenyl]ethyl]thiane-4-carboxamide?
The IUPAC name of N-methyl-1-oxo-N-[2,2,2-trifluoro-1-[4-(11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-yl)phenyl]ethyl]thiane-4-carboxamide (CID 176945520) is N-methyl-1-oxo-N-[2,2,2-trifluoro-1-[4-(11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-yl)phenyl]ethyl]thiane-4-carboxamide.
What is the SMILES notation for N-methyl-1-oxo-N-[2,2,2-trifluoro-1-[4-(11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-yl)phenyl]ethyl]thiane-4-carboxamide?
The canonical SMILES for N-methyl-1-oxo-N-[2,2,2-trifluoro-1-[4-(11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-yl)phenyl]ethyl]thiane-4-carboxamide is CN(C(=O)C1CCS(=O)CC1)C(c1ccc(C2CC3(CCC3)c3c2cnc2cc(F)nn32)cc1)C(F)(F)F.
What is the InChIKey of N-methyl-1-oxo-N-[2,2,2-trifluoro-1-[4-(11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-yl)phenyl]ethyl]thiane-4-carboxamide?
The InChIKey is UGFNWKBUHMXYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N4O2S/c1-34(25(36)18-7-11-38(37)12-8-18)23(27(29,30)31)17-5-3-16(4-6-17)19-14-26(9-2-10-26)24-20(19)15-32-22-13-21(28)33-35(22)24/h3-6,13,15,18-19,23H,2,7-12,14H2,1H3.
What are the key properties of N-methyl-1-oxo-N-[2,2,2-trifluoro-1-[4-(11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-yl)phenyl]ethyl]thiane-4-carboxamide?
N-methyl-1-oxo-N-[2,2,2-trifluoro-1-[4-(11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-yl)phenyl]ethyl]thiane-4-carboxamide has a molecular weight of 548.61 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-oxo-N-[2,2,2-trifluoro-1-[4-(11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-yl)phenyl]ethyl]thiane-4-carboxamide is sourced from PubChem (CID 176945520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).