3-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]-N,2-dimethylpropanamide

C20H26F3N5O2 — CID 168826621

IUPAC3-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)Cn1cc([C@@H]2CC(O)(c3ccc(C(F)(F)F)cc3)C[C@H](C)N2)nn1
InChIInChI=1S/C20H26F3N5O2/c1-12(18(29)24-3)10-28-11-17(26-27-28)16-9-19(30,8-13(2)25-16)14-4-6-15(7-5-14)20(21,22)23/h4-7,11-13,16,25,30H,8-10H2,1-3H3,(H,24,29)/t12?,13-,16-,19?/m0/s1
InChIKeyRVQFRYBGVWCXNO-VSELKDKVSA-N
MW425.46 g/mol
LogP2.38
Rot. Bonds5

About 3-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]-N,2-dimethylpropanamide

3-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]-N,2-dimethylpropanamide (PubChem CID 168826621) has the molecular formula C20H26F3N5O2 and a molecular weight of 425.46 g/mol. Its IUPAC name is 3-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]-N,2-dimethylpropanamide
PubChem CID168826621
Molecular FormulaC20H26F3N5O2
Molecular Weight425.46 g/mol
Exact Mass425.20
IUPAC Name3-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)Cn1cc([C@@H]2CC(O)(c3ccc(C(F)(F)F)cc3)C[C@H](C)N2)nn1
InChIInChI=1S/C20H26F3N5O2/c1-12(18(29)24-3)10-28-11-17(26-27-28)16-9-19(30,8-13(2)25-16)14-4-6-15(7-5-14)20(21,22)23/h4-7,11-13,16,25,30H,8-10H2,1-3H3,(H,24,29)/t12?,13-,16-,19?/m0/s1
InChIKeyRVQFRYBGVWCXNO-VSELKDKVSA-N
XLogP2.38
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]-N,2-dimethylpropanamide?
The IUPAC name of 3-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]-N,2-dimethylpropanamide (CID 168826621) is 3-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]-N,2-dimethylpropanamide.
What is the SMILES notation for 3-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]-N,2-dimethylpropanamide?
The canonical SMILES for 3-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]-N,2-dimethylpropanamide is CNC(=O)C(C)Cn1cc([C@@H]2CC(O)(c3ccc(C(F)(F)F)cc3)C[C@H](C)N2)nn1.
What is the InChIKey of 3-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]-N,2-dimethylpropanamide?
The InChIKey is RVQFRYBGVWCXNO-VSELKDKVSA-N. The full InChI is InChI=1S/C20H26F3N5O2/c1-12(18(29)24-3)10-28-11-17(26-27-28)16-9-19(30,8-13(2)25-16)14-4-6-15(7-5-14)20(21,22)23/h4-7,11-13,16,25,30H,8-10H2,1-3H3,(H,24,29)/t12?,13-,16-,19?/m0/s1.
What are the key properties of 3-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]-N,2-dimethylpropanamide?
3-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]-N,2-dimethylpropanamide has a molecular weight of 425.46 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]-N,2-dimethylpropanamide is sourced from PubChem (CID 168826621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).