N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-3-carboxamide

C24H25ClF3N5O3S — CID 175681984

IUPACN-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-3-carboxamide
SMILESCN(C(=O)C1CCCS(=O)(=O)C1)[C@@H](c1ccc(N2CCCc3c2cnc2cc(Cl)nn32)cc1)C(F)(F)F
InChIInChI=1S/C24H25ClF3N5O3S/c1-31(23(34)16-4-3-11-37(35,36)14-16)22(24(26,27)28)15-6-8-17(9-7-15)32-10-2-5-18-19(32)13-29-21-12-20(25)30-33(18)21/h6-9,12-13,16,22H,2-5,10-11,14H2,1H3/t16?,22-/m0/s1
InChIKeyCAYKPTDRPSXTQW-XLDIYJRPSA-N
MW556.01 g/mol
LogP4.35
Rot. Bonds4

About N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-3-carboxamide

N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-3-carboxamide (PubChem CID 175681984) has the molecular formula C24H25ClF3N5O3S and a molecular weight of 556.01 g/mol. Its IUPAC name is N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-3-carboxamide
PubChem CID175681984
Molecular FormulaC24H25ClF3N5O3S
Molecular Weight556.01 g/mol
Exact Mass555.13
IUPAC NameN-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-3-carboxamide
SMILESCN(C(=O)C1CCCS(=O)(=O)C1)[C@@H](c1ccc(N2CCCc3c2cnc2cc(Cl)nn32)cc1)C(F)(F)F
InChIInChI=1S/C24H25ClF3N5O3S/c1-31(23(34)16-4-3-11-37(35,36)14-16)22(24(26,27)28)15-6-8-17(9-7-15)32-10-2-5-18-19(32)13-29-21-12-20(25)30-33(18)21/h6-9,12-13,16,22H,2-5,10-11,14H2,1H3/t16?,22-/m0/s1
InChIKeyCAYKPTDRPSXTQW-XLDIYJRPSA-N
XLogP4.35
TPSA87.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.01
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-3-carboxamide with MolForge

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Related Compounds

N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-1-(2-hydroxyacetyl)-N-methylpiperidine-4-carboxamide
CID 175681821
(2S)-N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-oxoazetidine-2-carboxamide
CID 175681877
(3S)-N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-1-(2-methoxyacetyl)-N-methylpyrrolidine-3-carboxamide
CID 175681809
N-[(1S)-2,2-difluoro-1-[4-(4-methoxy-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]propyl]-N-methyl-1,1-dioxothiane-4-carboxamide
CID 176625023
3-[tert-butyl(diphenyl)silyl]oxy-N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-3-(trifluoromethyl)cyclobutane-1-carboxamide
CID 175748086
N-[(1S)-1-[4-(4-chloro-13,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-1-imino-N-methyl-1-oxothiane-4-carboxamide
CID 175681827
tert-butyl 3-[methyl-[(1S)-2,2,2-trifluoro-1-[4-(4-methyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 176625250
N-methyl-1,1-dioxo-N-[(1S)-2,2,2-trifluoro-1-[4-[(3R,5R)-11-fluoro-3-methyl-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]ethyl]thiane-4-carboxamide
CID 176945561
N-[(1R)-1-[4-(4,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2-dimethylpropyl]-N,2,2-trimethylpropanamide
CID 176625238
N-methyl-1,1-dioxo-N-[2,2,2-trifluoro-1-[3-fluoro-4-(11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl)phenyl]ethyl]thiane-4-carboxamide
CID 176945424
N-methyl-1,1-dioxo-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]thiane-4-carboxamide
CID 167302642
(3R)-2,4,4-trimethyl-3-[4-(4-methyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-1-[1-[1-[(2S)-oxetan-2-yl]ethenyl]azetidin-3-yl]pentan-1-one
CID 176625455

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-3-carboxamide?
The IUPAC name of N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-3-carboxamide (CID 175681984) is N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-3-carboxamide is CN(C(=O)C1CCCS(=O)(=O)C1)[C@@H](c1ccc(N2CCCc3c2cnc2cc(Cl)nn32)cc1)C(F)(F)F.
What is the InChIKey of N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-3-carboxamide?
The InChIKey is CAYKPTDRPSXTQW-XLDIYJRPSA-N. The full InChI is InChI=1S/C24H25ClF3N5O3S/c1-31(23(34)16-4-3-11-37(35,36)14-16)22(24(26,27)28)15-6-8-17(9-7-15)32-10-2-5-18-19(32)13-29-21-12-20(25)30-33(18)21/h6-9,12-13,16,22H,2-5,10-11,14H2,1H3/t16?,22-/m0/s1.
What are the key properties of N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-3-carboxamide?
N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-3-carboxamide has a molecular weight of 556.01 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-3-carboxamide is sourced from PubChem (CID 175681984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).