4-[N-propyl-4-(trifluoromethyl)anilino]-3-thia-5-azatricyclo[6.2.1.02,7]undec-4-en-6-one

C19H21F3N2OS — CID 59485237

IUPAC4-[N-propyl-4-(trifluoromethyl)anilino]-3-thia-5-azatricyclo[6.2.1.02,7]undec-4-en-6-one
SMILESCCCN(C1=NC(=O)C2C3CCC(C3)C2S1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H21F3N2OS/c1-2-9-24(14-7-5-13(6-8-14)19(20,21)22)18-23-17(25)15-11-3-4-12(10-11)16(15)26-18/h5-8,11-12,15-16H,2-4,9-10H2,1H3
InChIKeyFTJWQTNRKXMNRB-UHFFFAOYSA-N
MW382.45 g/mol
LogP4.97
Rot. Bonds3

About 4-[N-propyl-4-(trifluoromethyl)anilino]-3-thia-5-azatricyclo[6.2.1.02,7]undec-4-en-6-one

4-[N-propyl-4-(trifluoromethyl)anilino]-3-thia-5-azatricyclo[6.2.1.02,7]undec-4-en-6-one (PubChem CID 59485237) has the molecular formula C19H21F3N2OS and a molecular weight of 382.45 g/mol. Its IUPAC name is 4-[N-propyl-4-(trifluoromethyl)anilino]-3-thia-5-azatricyclo[6.2.1.02,7]undec-4-en-6-one.

Molecular Properties

Compound Name4-[N-propyl-4-(trifluoromethyl)anilino]-3-thia-5-azatricyclo[6.2.1.02,7]undec-4-en-6-one
PubChem CID59485237
Molecular FormulaC19H21F3N2OS
Molecular Weight382.45 g/mol
Exact Mass382.13
IUPAC Name4-[N-propyl-4-(trifluoromethyl)anilino]-3-thia-5-azatricyclo[6.2.1.02,7]undec-4-en-6-one
SMILESCCCN(C1=NC(=O)C2C3CCC(C3)C2S1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H21F3N2OS/c1-2-9-24(14-7-5-13(6-8-14)19(20,21)22)18-23-17(25)15-11-3-4-12(10-11)16(15)26-18/h5-8,11-12,15-16H,2-4,9-10H2,1H3
InChIKeyFTJWQTNRKXMNRB-UHFFFAOYSA-N
XLogP4.97
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[N-propyl-4-(trifluoromethyl)anilino]-3-thia-5-azatricyclo[6.2.1.02,7]undec-4-en-6-one?
The IUPAC name of 4-[N-propyl-4-(trifluoromethyl)anilino]-3-thia-5-azatricyclo[6.2.1.02,7]undec-4-en-6-one (CID 59485237) is 4-[N-propyl-4-(trifluoromethyl)anilino]-3-thia-5-azatricyclo[6.2.1.02,7]undec-4-en-6-one.
What is the SMILES notation for 4-[N-propyl-4-(trifluoromethyl)anilino]-3-thia-5-azatricyclo[6.2.1.02,7]undec-4-en-6-one?
The canonical SMILES for 4-[N-propyl-4-(trifluoromethyl)anilino]-3-thia-5-azatricyclo[6.2.1.02,7]undec-4-en-6-one is CCCN(C1=NC(=O)C2C3CCC(C3)C2S1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[N-propyl-4-(trifluoromethyl)anilino]-3-thia-5-azatricyclo[6.2.1.02,7]undec-4-en-6-one?
The InChIKey is FTJWQTNRKXMNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2OS/c1-2-9-24(14-7-5-13(6-8-14)19(20,21)22)18-23-17(25)15-11-3-4-12(10-11)16(15)26-18/h5-8,11-12,15-16H,2-4,9-10H2,1H3.
What are the key properties of 4-[N-propyl-4-(trifluoromethyl)anilino]-3-thia-5-azatricyclo[6.2.1.02,7]undec-4-en-6-one?
4-[N-propyl-4-(trifluoromethyl)anilino]-3-thia-5-azatricyclo[6.2.1.02,7]undec-4-en-6-one has a molecular weight of 382.45 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-propyl-4-(trifluoromethyl)anilino]-3-thia-5-azatricyclo[6.2.1.02,7]undec-4-en-6-one is sourced from PubChem (CID 59485237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).