1,3,3-trimethyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-azabicyclo[3.2.1]octane-6-carboxamide

C16H23F3N4O — CID 127991244

IUPAC1,3,3-trimethyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCn1cc(NC(=O)N2CC3(C)CC2CC(C)(C)C3)c(C(F)(F)F)n1
InChIInChI=1S/C16H23F3N4O/c1-14(2)5-10-6-15(3,8-14)9-23(10)13(24)20-11-7-22(4)21-12(11)16(17,18)19/h7,10H,5-6,8-9H2,1-4H3,(H,20,24)
InChIKeyYXMTYWINDXHOIH-UHFFFAOYSA-N
MW344.38 g/mol
LogP3.87
Rot. Bonds1

About 1,3,3-trimethyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-azabicyclo[3.2.1]octane-6-carboxamide

1,3,3-trimethyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 127991244) has the molecular formula C16H23F3N4O and a molecular weight of 344.38 g/mol. Its IUPAC name is 1,3,3-trimethyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name1,3,3-trimethyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID127991244
Molecular FormulaC16H23F3N4O
Molecular Weight344.38 g/mol
Exact Mass344.18
IUPAC Name1,3,3-trimethyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCn1cc(NC(=O)N2CC3(C)CC2CC(C)(C)C3)c(C(F)(F)F)n1
InChIInChI=1S/C16H23F3N4O/c1-14(2)5-10-6-15(3,8-14)9-23(10)13(24)20-11-7-22(4)21-12(11)16(17,18)19/h7,10H,5-6,8-9H2,1-4H3,(H,20,24)
InChIKeyYXMTYWINDXHOIH-UHFFFAOYSA-N
XLogP3.87
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of 1,3,3-trimethyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-azabicyclo[3.2.1]octane-6-carboxamide (CID 127991244) is 1,3,3-trimethyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for 1,3,3-trimethyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for 1,3,3-trimethyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-azabicyclo[3.2.1]octane-6-carboxamide is Cn1cc(NC(=O)N2CC3(C)CC2CC(C)(C)C3)c(C(F)(F)F)n1.
What is the InChIKey of 1,3,3-trimethyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is YXMTYWINDXHOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4O/c1-14(2)5-10-6-15(3,8-14)9-23(10)13(24)20-11-7-22(4)21-12(11)16(17,18)19/h7,10H,5-6,8-9H2,1-4H3,(H,20,24).
What are the key properties of 1,3,3-trimethyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-azabicyclo[3.2.1]octane-6-carboxamide?
1,3,3-trimethyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 344.38 g/mol, XLogP of 3.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 127991244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).