1-tert-butyl-N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C18H29F3N4O — CID 52518070

IUPAC1-tert-butyl-N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESC[C@@H]1C[C@@H](C)CN(CCNC(=O)c2cnn(C(C)(C)C)c2C(F)(F)F)C1
InChIInChI=1S/C18H29F3N4O/c1-12-8-13(2)11-24(10-12)7-6-22-16(26)14-9-23-25(17(3,4)5)15(14)18(19,20)21/h9,12-13H,6-8,10-11H2,1-5H3,(H,22,26)/t12-,13-/m1/s1
InChIKeyWDLFJBWLLMTGST-CHWSQXEVSA-N
MW374.45 g/mol
LogP3.36
Rot. Bonds4

About 1-tert-butyl-N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-tert-butyl-N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 52518070) has the molecular formula C18H29F3N4O and a molecular weight of 374.45 g/mol. Its IUPAC name is 1-tert-butyl-N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID52518070
Molecular FormulaC18H29F3N4O
Molecular Weight374.45 g/mol
Exact Mass374.23
IUPAC Name1-tert-butyl-N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESC[C@@H]1C[C@@H](C)CN(CCNC(=O)c2cnn(C(C)(C)C)c2C(F)(F)F)C1
InChIInChI=1S/C18H29F3N4O/c1-12-8-13(2)11-24(10-12)7-6-22-16(26)14-9-23-25(17(3,4)5)15(14)18(19,20)21/h9,12-13H,6-8,10-11H2,1-5H3,(H,22,26)/t12-,13-/m1/s1
InChIKeyWDLFJBWLLMTGST-CHWSQXEVSA-N
XLogP3.36
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 52518070) is 1-tert-butyl-N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is C[C@@H]1C[C@@H](C)CN(CCNC(=O)c2cnn(C(C)(C)C)c2C(F)(F)F)C1.
What is the InChIKey of 1-tert-butyl-N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is WDLFJBWLLMTGST-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H29F3N4O/c1-12-8-13(2)11-24(10-12)7-6-22-16(26)14-9-23-25(17(3,4)5)15(14)18(19,20)21/h9,12-13H,6-8,10-11H2,1-5H3,(H,22,26)/t12-,13-/m1/s1.
What are the key properties of 1-tert-butyl-N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-tert-butyl-N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 374.45 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 52518070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).