5-amino-N-[4-(trifluoromethoxy)phenyl]-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide

C20H17F3N4O2S — CID 5297520

IUPAC5-amino-N-[4-(trifluoromethoxy)phenyl]-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide
SMILESNc1c(C(=O)Nc2ccc(OC(F)(F)F)cc2)sc2nc3c(cc12)N1CCC3CC1
InChIInChI=1S/C20H17F3N4O2S/c21-20(22,23)29-12-3-1-11(2-4-12)25-18(28)17-15(24)13-9-14-16(26-19(13)30-17)10-5-7-27(14)8-6-10/h1-4,9-10H,5-8,24H2,(H,25,28)
InChIKeyHCIUROXHCABSQQ-UHFFFAOYSA-N
MW434.44 g/mol
LogP4.73
Rot. Bonds3

About 5-amino-N-[4-(trifluoromethoxy)phenyl]-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide

5-amino-N-[4-(trifluoromethoxy)phenyl]-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide (PubChem CID 5297520) has the molecular formula C20H17F3N4O2S and a molecular weight of 434.44 g/mol. Its IUPAC name is 5-amino-N-[4-(trifluoromethoxy)phenyl]-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide.

Molecular Properties

Compound Name5-amino-N-[4-(trifluoromethoxy)phenyl]-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide
PubChem CID5297520
Molecular FormulaC20H17F3N4O2S
Molecular Weight434.44 g/mol
Exact Mass434.10
IUPAC Name5-amino-N-[4-(trifluoromethoxy)phenyl]-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide
SMILESNc1c(C(=O)Nc2ccc(OC(F)(F)F)cc2)sc2nc3c(cc12)N1CCC3CC1
InChIInChI=1S/C20H17F3N4O2S/c21-20(22,23)29-12-3-1-11(2-4-12)25-18(28)17-15(24)13-9-14-16(26-19(13)30-17)10-5-7-27(14)8-6-10/h1-4,9-10H,5-8,24H2,(H,25,28)
InChIKeyHCIUROXHCABSQQ-UHFFFAOYSA-N
XLogP4.73
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-amino-N-[4-(trifluoromethoxy)phenyl]-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[4-(trifluoromethoxy)phenyl]-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide?
The IUPAC name of 5-amino-N-[4-(trifluoromethoxy)phenyl]-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide (CID 5297520) is 5-amino-N-[4-(trifluoromethoxy)phenyl]-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide.
What is the SMILES notation for 5-amino-N-[4-(trifluoromethoxy)phenyl]-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide?
The canonical SMILES for 5-amino-N-[4-(trifluoromethoxy)phenyl]-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide is Nc1c(C(=O)Nc2ccc(OC(F)(F)F)cc2)sc2nc3c(cc12)N1CCC3CC1.
What is the InChIKey of 5-amino-N-[4-(trifluoromethoxy)phenyl]-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide?
The InChIKey is HCIUROXHCABSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2S/c21-20(22,23)29-12-3-1-11(2-4-12)25-18(28)17-15(24)13-9-14-16(26-19(13)30-17)10-5-7-27(14)8-6-10/h1-4,9-10H,5-8,24H2,(H,25,28).
What are the key properties of 5-amino-N-[4-(trifluoromethoxy)phenyl]-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide?
5-amino-N-[4-(trifluoromethoxy)phenyl]-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide has a molecular weight of 434.44 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[4-(trifluoromethoxy)phenyl]-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide is sourced from PubChem (CID 5297520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).