1-[(2R,4S)-2-methyl-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide

C20H24F3N5O2 — CID 135384530

IUPAC1-[(2R,4S)-2-methyl-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide
SMILESC[C@@H]1C[C@@H](N(C)Cc2cccc(C(F)(F)F)c2)CCN1C(=O)n1ccc(C(N)=O)n1
InChIInChI=1S/C20H24F3N5O2/c1-13-10-16(26(2)12-14-4-3-5-15(11-14)20(21,22)23)6-8-27(13)19(30)28-9-7-17(25-28)18(24)29/h3-5,7,9,11,13,16H,6,8,10,12H2,1-2H3,(H2,24,29)/t13-,16+/m1/s1
InChIKeyXEXPLYNXXWHDNW-CJNGLKHVSA-N
MW423.44 g/mol
LogP2.95
Rot. Bonds4

About 1-[(2R,4S)-2-methyl-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide

1-[(2R,4S)-2-methyl-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide (PubChem CID 135384530) has the molecular formula C20H24F3N5O2 and a molecular weight of 423.44 g/mol. Its IUPAC name is 1-[(2R,4S)-2-methyl-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2R,4S)-2-methyl-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide
PubChem CID135384530
Molecular FormulaC20H24F3N5O2
Molecular Weight423.44 g/mol
Exact Mass423.19
IUPAC Name1-[(2R,4S)-2-methyl-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide
SMILESC[C@@H]1C[C@@H](N(C)Cc2cccc(C(F)(F)F)c2)CCN1C(=O)n1ccc(C(N)=O)n1
InChIInChI=1S/C20H24F3N5O2/c1-13-10-16(26(2)12-14-4-3-5-15(11-14)20(21,22)23)6-8-27(13)19(30)28-9-7-17(25-28)18(24)29/h3-5,7,9,11,13,16H,6,8,10,12H2,1-2H3,(H2,24,29)/t13-,16+/m1/s1
InChIKeyXEXPLYNXXWHDNW-CJNGLKHVSA-N
XLogP2.95
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-2-methyl-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[(2R,4S)-2-methyl-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide (CID 135384530) is 1-[(2R,4S)-2-methyl-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(2R,4S)-2-methyl-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(2R,4S)-2-methyl-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide is C[C@@H]1C[C@@H](N(C)Cc2cccc(C(F)(F)F)c2)CCN1C(=O)n1ccc(C(N)=O)n1.
What is the InChIKey of 1-[(2R,4S)-2-methyl-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide?
The InChIKey is XEXPLYNXXWHDNW-CJNGLKHVSA-N. The full InChI is InChI=1S/C20H24F3N5O2/c1-13-10-16(26(2)12-14-4-3-5-15(11-14)20(21,22)23)6-8-27(13)19(30)28-9-7-17(25-28)18(24)29/h3-5,7,9,11,13,16H,6,8,10,12H2,1-2H3,(H2,24,29)/t13-,16+/m1/s1.
What are the key properties of 1-[(2R,4S)-2-methyl-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide?
1-[(2R,4S)-2-methyl-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide has a molecular weight of 423.44 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-2-methyl-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide is sourced from PubChem (CID 135384530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).