N-phenyl-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

C18H17F3N2O2S — CID 1107220

IUPACN-phenyl-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESO=C(Nc1ccccc1)c1c(NC(=O)C(F)(F)F)sc2c1CCCCC2
InChIInChI=1S/C18H17F3N2O2S/c19-18(20,21)17(25)23-16-14(12-9-5-2-6-10-13(12)26-16)15(24)22-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,22,24)(H,23,25)
InChIKeyPRBJMPPJVJEDLT-UHFFFAOYSA-N
MW382.41 g/mol
LogP4.77
Rot. Bonds3

About N-phenyl-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

N-phenyl-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 1107220) has the molecular formula C18H17F3N2O2S and a molecular weight of 382.41 g/mol. Its IUPAC name is N-phenyl-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-phenyl-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
PubChem CID1107220
Molecular FormulaC18H17F3N2O2S
Molecular Weight382.41 g/mol
Exact Mass382.10
IUPAC NameN-phenyl-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESO=C(Nc1ccccc1)c1c(NC(=O)C(F)(F)F)sc2c1CCCCC2
InChIInChI=1S/C18H17F3N2O2S/c19-18(20,21)17(25)23-16-14(12-9-5-2-6-10-13(12)26-16)15(24)22-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,22,24)(H,23,25)
InChIKeyPRBJMPPJVJEDLT-UHFFFAOYSA-N
XLogP4.77
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The IUPAC name of N-phenyl-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 1107220) is N-phenyl-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.
What is the SMILES notation for N-phenyl-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The canonical SMILES for N-phenyl-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is O=C(Nc1ccccc1)c1c(NC(=O)C(F)(F)F)sc2c1CCCCC2.
What is the InChIKey of N-phenyl-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The InChIKey is PRBJMPPJVJEDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O2S/c19-18(20,21)17(25)23-16-14(12-9-5-2-6-10-13(12)26-16)15(24)22-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,22,24)(H,23,25).
What are the key properties of N-phenyl-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
N-phenyl-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 382.41 g/mol, XLogP of 4.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 1107220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).