N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C20H30F3N5O2 — CID 126736661

IUPACN-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)cc1C(=O)NCC1C[C@H]2CC[C@@H](C1)N2CC(=O)NC(C)(C)C
InChIInChI=1S/C20H30F3N5O2/c1-19(2,3)25-17(29)11-28-13-5-6-14(28)8-12(7-13)10-24-18(30)15-9-16(20(21,22)23)26-27(15)4/h9,12-14H,5-8,10-11H2,1-4H3,(H,24,30)(H,25,29)/t12?,13-,14+
InChIKeyCNKAPLQWJPBYMM-AGUYFDCRSA-N
MW429.49 g/mol
LogP2.33
Rot. Bonds5

About N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 126736661) has the molecular formula C20H30F3N5O2 and a molecular weight of 429.49 g/mol. Its IUPAC name is N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID126736661
Molecular FormulaC20H30F3N5O2
Molecular Weight429.49 g/mol
Exact Mass429.24
IUPAC NameN-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)cc1C(=O)NCC1C[C@H]2CC[C@@H](C1)N2CC(=O)NC(C)(C)C
InChIInChI=1S/C20H30F3N5O2/c1-19(2,3)25-17(29)11-28-13-5-6-14(28)8-12(7-13)10-24-18(30)15-9-16(20(21,22)23)26-27(15)4/h9,12-14H,5-8,10-11H2,1-4H3,(H,24,30)(H,25,29)/t12?,13-,14+
InChIKeyCNKAPLQWJPBYMM-AGUYFDCRSA-N
XLogP2.33
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 126736661) is N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is Cn1nc(C(F)(F)F)cc1C(=O)NCC1C[C@H]2CC[C@@H](C1)N2CC(=O)NC(C)(C)C.
What is the InChIKey of N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is CNKAPLQWJPBYMM-AGUYFDCRSA-N. The full InChI is InChI=1S/C20H30F3N5O2/c1-19(2,3)25-17(29)11-28-13-5-6-14(28)8-12(7-13)10-24-18(30)15-9-16(20(21,22)23)26-27(15)4/h9,12-14H,5-8,10-11H2,1-4H3,(H,24,30)(H,25,29)/t12?,13-,14+.
What are the key properties of N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 429.49 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 126736661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).