(1S,3R,4S)-N-(2-cyclopropylethyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)cyclopentan-1-amine

C28H33F3N6O2S — CID 67998392

IUPAC(1S,3R,4S)-N-(2-cyclopropylethyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)cyclopentan-1-amine
SMILESCC[C@@H]1C[C@H](N(CCC2CC2)CC(F)(F)F)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C28H33F3N6O2S/c1-3-20-14-21(35(17-28(29,30)31)12-10-19-6-7-19)15-23(20)26-34-33-25-16-32-27-24(37(25)26)11-13-36(27)40(38,39)22-8-4-18(2)5-9-22/h4-5,8-9,11,13,16,19-21,23H,3,6-7,10,12,14-15,17H2,1-2H3/t20-,21+,23+/m1/s1
InChIKeyDZOBPCHGQWSWNG-GIWBLDEGSA-N
MW574.67 g/mol
LogP5.56
Rot. Bonds9

About (1S,3R,4S)-N-(2-cyclopropylethyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)cyclopentan-1-amine

(1S,3R,4S)-N-(2-cyclopropylethyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)cyclopentan-1-amine (PubChem CID 67998392) has the molecular formula C28H33F3N6O2S and a molecular weight of 574.67 g/mol. Its IUPAC name is (1S,3R,4S)-N-(2-cyclopropylethyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)cyclopentan-1-amine.

Molecular Properties

Compound Name(1S,3R,4S)-N-(2-cyclopropylethyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)cyclopentan-1-amine
PubChem CID67998392
Molecular FormulaC28H33F3N6O2S
Molecular Weight574.67 g/mol
Exact Mass574.23
IUPAC Name(1S,3R,4S)-N-(2-cyclopropylethyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)cyclopentan-1-amine
SMILESCC[C@@H]1C[C@H](N(CCC2CC2)CC(F)(F)F)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C28H33F3N6O2S/c1-3-20-14-21(35(17-28(29,30)31)12-10-19-6-7-19)15-23(20)26-34-33-25-16-32-27-24(37(25)26)11-13-36(27)40(38,39)22-8-4-18(2)5-9-22/h4-5,8-9,11,13,16,19-21,23H,3,6-7,10,12,14-15,17H2,1-2H3/t20-,21+,23+/m1/s1
InChIKeyDZOBPCHGQWSWNG-GIWBLDEGSA-N
XLogP5.56
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.67
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1S,3R,4S)-N-(2-cyclopropylethyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)cyclopentan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-N-(2-cyclopropylethyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)cyclopentan-1-amine?
The IUPAC name of (1S,3R,4S)-N-(2-cyclopropylethyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)cyclopentan-1-amine (CID 67998392) is (1S,3R,4S)-N-(2-cyclopropylethyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)cyclopentan-1-amine.
What is the SMILES notation for (1S,3R,4S)-N-(2-cyclopropylethyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)cyclopentan-1-amine?
The canonical SMILES for (1S,3R,4S)-N-(2-cyclopropylethyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)cyclopentan-1-amine is CC[C@@H]1C[C@H](N(CCC2CC2)CC(F)(F)F)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12.
What is the InChIKey of (1S,3R,4S)-N-(2-cyclopropylethyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)cyclopentan-1-amine?
The InChIKey is DZOBPCHGQWSWNG-GIWBLDEGSA-N. The full InChI is InChI=1S/C28H33F3N6O2S/c1-3-20-14-21(35(17-28(29,30)31)12-10-19-6-7-19)15-23(20)26-34-33-25-16-32-27-24(37(25)26)11-13-36(27)40(38,39)22-8-4-18(2)5-9-22/h4-5,8-9,11,13,16,19-21,23H,3,6-7,10,12,14-15,17H2,1-2H3/t20-,21+,23+/m1/s1.
What are the key properties of (1S,3R,4S)-N-(2-cyclopropylethyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)cyclopentan-1-amine?
(1S,3R,4S)-N-(2-cyclopropylethyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)cyclopentan-1-amine has a molecular weight of 574.67 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-N-(2-cyclopropylethyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)cyclopentan-1-amine is sourced from PubChem (CID 67998392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).