N-[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]cyclopentyl]-N-(4,4,4-trifluorobutyl)acetamide

C27H31F3N6O3S — CID 67998389

IUPACN-[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]cyclopentyl]-N-(4,4,4-trifluorobutyl)acetamide
SMILESCCC1CC(N(CCCC(F)(F)F)C(C)=O)CC1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C27H31F3N6O3S/c1-4-19-14-20(34(18(3)37)12-5-11-27(28,29)30)15-22(19)25-33-32-24-16-31-26-23(36(24)25)10-13-35(26)40(38,39)21-8-6-17(2)7-9-21/h6-10,13,16,19-20,22H,4-5,11-12,14-15H2,1-3H3
InChIKeyNPNYDFGZMPBIBB-UHFFFAOYSA-N
MW576.65 g/mol
LogP5.09
Rot. Bonds8

About N-[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]cyclopentyl]-N-(4,4,4-trifluorobutyl)acetamide

N-[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]cyclopentyl]-N-(4,4,4-trifluorobutyl)acetamide (PubChem CID 67998389) has the molecular formula C27H31F3N6O3S and a molecular weight of 576.65 g/mol. Its IUPAC name is N-[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]cyclopentyl]-N-(4,4,4-trifluorobutyl)acetamide.

Molecular Properties

Compound NameN-[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]cyclopentyl]-N-(4,4,4-trifluorobutyl)acetamide
PubChem CID67998389
Molecular FormulaC27H31F3N6O3S
Molecular Weight576.65 g/mol
Exact Mass576.21
IUPAC NameN-[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]cyclopentyl]-N-(4,4,4-trifluorobutyl)acetamide
SMILESCCC1CC(N(CCCC(F)(F)F)C(C)=O)CC1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C27H31F3N6O3S/c1-4-19-14-20(34(18(3)37)12-5-11-27(28,29)30)15-22(19)25-33-32-24-16-31-26-23(36(24)25)10-13-35(26)40(38,39)21-8-6-17(2)7-9-21/h6-10,13,16,19-20,22H,4-5,11-12,14-15H2,1-3H3
InChIKeyNPNYDFGZMPBIBB-UHFFFAOYSA-N
XLogP5.09
TPSA102.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.65
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-[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]cyclopentyl]-N-(4,4,4-trifluorobutyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[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]cyclopentyl]-N-(4,4,4-trifluorobutyl)acetamide?
The IUPAC name of N-[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]cyclopentyl]-N-(4,4,4-trifluorobutyl)acetamide (CID 67998389) is N-[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]cyclopentyl]-N-(4,4,4-trifluorobutyl)acetamide.
What is the SMILES notation for N-[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]cyclopentyl]-N-(4,4,4-trifluorobutyl)acetamide?
The canonical SMILES for N-[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]cyclopentyl]-N-(4,4,4-trifluorobutyl)acetamide is CCC1CC(N(CCCC(F)(F)F)C(C)=O)CC1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12.
What is the InChIKey of N-[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]cyclopentyl]-N-(4,4,4-trifluorobutyl)acetamide?
The InChIKey is NPNYDFGZMPBIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O3S/c1-4-19-14-20(34(18(3)37)12-5-11-27(28,29)30)15-22(19)25-33-32-24-16-31-26-23(36(24)25)10-13-35(26)40(38,39)21-8-6-17(2)7-9-21/h6-10,13,16,19-20,22H,4-5,11-12,14-15H2,1-3H3.
What are the key properties of N-[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]cyclopentyl]-N-(4,4,4-trifluorobutyl)acetamide?
N-[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]cyclopentyl]-N-(4,4,4-trifluorobutyl)acetamide has a molecular weight of 576.65 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[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]cyclopentyl]-N-(4,4,4-trifluorobutyl)acetamide is sourced from PubChem (CID 67998389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).