5-[4-(3-tert-butylpyrrolidin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide

C21H31F3N4O — CID 176748242

IUPAC5-[4-(3-tert-butylpyrrolidin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
SMILESCC(C)(C)C1CCN(C2CCN(c3ccc(C(=O)NCC(F)(F)F)nc3)CC2)C1
InChIInChI=1S/C21H31F3N4O/c1-20(2,3)15-6-9-28(13-15)16-7-10-27(11-8-16)17-4-5-18(25-12-17)19(29)26-14-21(22,23)24/h4-5,12,15-16H,6-11,13-14H2,1-3H3,(H,26,29)
InChIKeyVNPFRSZGMCXQGD-UHFFFAOYSA-N
MW412.50 g/mol
LogP3.71
Rot. Bonds4

About 5-[4-(3-tert-butylpyrrolidin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide

5-[4-(3-tert-butylpyrrolidin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide (PubChem CID 176748242) has the molecular formula C21H31F3N4O and a molecular weight of 412.50 g/mol. Its IUPAC name is 5-[4-(3-tert-butylpyrrolidin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-(3-tert-butylpyrrolidin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
PubChem CID176748242
Molecular FormulaC21H31F3N4O
Molecular Weight412.50 g/mol
Exact Mass412.24
IUPAC Name5-[4-(3-tert-butylpyrrolidin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
SMILESCC(C)(C)C1CCN(C2CCN(c3ccc(C(=O)NCC(F)(F)F)nc3)CC2)C1
InChIInChI=1S/C21H31F3N4O/c1-20(2,3)15-6-9-28(13-15)16-7-10-27(11-8-16)17-4-5-18(25-12-17)19(29)26-14-21(22,23)24/h4-5,12,15-16H,6-11,13-14H2,1-3H3,(H,26,29)
InChIKeyVNPFRSZGMCXQGD-UHFFFAOYSA-N
XLogP3.71
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-(4-tert-butylpiperidin-1-yl)piperidin-1-yl]-N-methylpyridine-2-carboxamide
CID 176748280
4-[4-(3-tert-butylpyrrolidin-1-yl)piperidin-1-yl]-N-methylbenzamide
CID 176748270
5-[4-[3-(2,2-dimethylpropyl)piperidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide
CID 176748206
5-[4-(3-tert-butylpyrrolidin-1-yl)piperidin-1-yl]-3-fluoro-N-methylpyridine-2-carboxamide
CID 176748212
5-[4-(3-tert-butyl-3-fluoropyrrolidin-1-yl)piperidin-1-yl]-N-methylpyridine-2-carboxamide
CID 176748323
5-[4-(3-tert-butylpyrrolidin-1-yl)piperidin-1-yl]-6-chloro-N-methylpyridine-2-carboxamide
CID 176748271
2-[4-(3-tert-butylpyrrolidin-1-yl)piperidin-1-yl]-N-methylpyrimidine-5-carboxamide
CID 176748307
1-[5-(4-tert-butylazepan-1-yl)-2-pyridinyl]ethanone
CID 83119164
5-[4-(1-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)piperidin-1-yl]-N-methylpyridine-2-carboxamide
CID 176748312
5-[4-(3-tert-butyl-3-methylpiperidin-1-yl)piperidin-1-yl]-N-methylpyridine-2-carboxamide
CID 176748291
5-[4-(3-tert-butylpyrrolidin-1-yl)piperidin-1-yl]-N,4-dimethylpyrimidine-2-carboxamide
CID 176748256
N-methyl-5-[4-[3-[6-oxo-5-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide
CID 169148771

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-tert-butylpyrrolidin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide?
The IUPAC name of 5-[4-(3-tert-butylpyrrolidin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide (CID 176748242) is 5-[4-(3-tert-butylpyrrolidin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide.
What is the SMILES notation for 5-[4-(3-tert-butylpyrrolidin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide?
The canonical SMILES for 5-[4-(3-tert-butylpyrrolidin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide is CC(C)(C)C1CCN(C2CCN(c3ccc(C(=O)NCC(F)(F)F)nc3)CC2)C1.
What is the InChIKey of 5-[4-(3-tert-butylpyrrolidin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide?
The InChIKey is VNPFRSZGMCXQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N4O/c1-20(2,3)15-6-9-28(13-15)16-7-10-27(11-8-16)17-4-5-18(25-12-17)19(29)26-14-21(22,23)24/h4-5,12,15-16H,6-11,13-14H2,1-3H3,(H,26,29).
What are the key properties of 5-[4-(3-tert-butylpyrrolidin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide?
5-[4-(3-tert-butylpyrrolidin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide has a molecular weight of 412.50 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-tert-butylpyrrolidin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide is sourced from PubChem (CID 176748242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).