N-[2-[4-(trifluoromethyl)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide

C19H17F3N2O2S — CID 156601659

IUPACN-[2-[4-(trifluoromethyl)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide
SMILESO=C(NC1CC2CC1CN2C(=O)c1ccc(C(F)(F)F)cc1)c1cccs1
InChIInChI=1S/C19H17F3N2O2S/c20-19(21,22)13-5-3-11(4-6-13)18(26)24-10-12-8-14(24)9-15(12)23-17(25)16-2-1-7-27-16/h1-7,12,14-15H,8-10H2,(H,23,25)
InChIKeyMWWWWMQLVDIABX-UHFFFAOYSA-N
MW394.42 g/mol
LogP3.80
Rot. Bonds3

About N-[2-[4-(trifluoromethyl)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide

N-[2-[4-(trifluoromethyl)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide (PubChem CID 156601659) has the molecular formula C19H17F3N2O2S and a molecular weight of 394.42 g/mol. Its IUPAC name is N-[2-[4-(trifluoromethyl)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(trifluoromethyl)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide
PubChem CID156601659
Molecular FormulaC19H17F3N2O2S
Molecular Weight394.42 g/mol
Exact Mass394.10
IUPAC NameN-[2-[4-(trifluoromethyl)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide
SMILESO=C(NC1CC2CC1CN2C(=O)c1ccc(C(F)(F)F)cc1)c1cccs1
InChIInChI=1S/C19H17F3N2O2S/c20-19(21,22)13-5-3-11(4-6-13)18(26)24-10-12-8-14(24)9-15(12)23-17(25)16-2-1-7-27-16/h1-7,12,14-15H,8-10H2,(H,23,25)
InChIKeyMWWWWMQLVDIABX-UHFFFAOYSA-N
XLogP3.80
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(trifluoromethyl)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[4-(trifluoromethyl)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide (CID 156601659) is N-[2-[4-(trifluoromethyl)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[4-(trifluoromethyl)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[4-(trifluoromethyl)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide is O=C(NC1CC2CC1CN2C(=O)c1ccc(C(F)(F)F)cc1)c1cccs1.
What is the InChIKey of N-[2-[4-(trifluoromethyl)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide?
The InChIKey is MWWWWMQLVDIABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O2S/c20-19(21,22)13-5-3-11(4-6-13)18(26)24-10-12-8-14(24)9-15(12)23-17(25)16-2-1-7-27-16/h1-7,12,14-15H,8-10H2,(H,23,25).
What are the key properties of N-[2-[4-(trifluoromethyl)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide?
N-[2-[4-(trifluoromethyl)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide has a molecular weight of 394.42 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(trifluoromethyl)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 156601659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).