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

C21H28F3N5O2 — CID 168826639

IUPACN-[2-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCn1cc([C@@H]2CC(O)(c3ccc(C(F)(F)F)cc3)C[C@H](C)N2)nn1
InChIInChI=1S/C21H28F3N5O2/c1-13(2)19(30)25-8-9-29-12-18(27-28-29)17-11-20(31,10-14(3)26-17)15-4-6-16(7-5-15)21(22,23)24/h4-7,12-14,17,26,31H,8-11H2,1-3H3,(H,25,30)/t14-,17-,20?/m0/s1
InChIKeyIMPRVFCFXIJTJS-OJIYZUOWSA-N
MW439.48 g/mol
LogP2.77
Rot. Bonds6

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

N-[2-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]ethyl]-2-methylpropanamide (PubChem CID 168826639) has the molecular formula C21H28F3N5O2 and a molecular weight of 439.48 g/mol. Its IUPAC name is N-[2-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]ethyl]-2-methylpropanamide
PubChem CID168826639
Molecular FormulaC21H28F3N5O2
Molecular Weight439.48 g/mol
Exact Mass439.22
IUPAC NameN-[2-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCn1cc([C@@H]2CC(O)(c3ccc(C(F)(F)F)cc3)C[C@H](C)N2)nn1
InChIInChI=1S/C21H28F3N5O2/c1-13(2)19(30)25-8-9-29-12-18(27-28-29)17-11-20(31,10-14(3)26-17)15-4-6-16(7-5-15)21(22,23)24/h4-7,12-14,17,26,31H,8-11H2,1-3H3,(H,25,30)/t14-,17-,20?/m0/s1
InChIKeyIMPRVFCFXIJTJS-OJIYZUOWSA-N
XLogP2.77
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]ethyl]-2-methylpropanamide?
The IUPAC name of N-[2-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]ethyl]-2-methylpropanamide (CID 168826639) is N-[2-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]ethyl]-2-methylpropanamide is CC(C)C(=O)NCCn1cc([C@@H]2CC(O)(c3ccc(C(F)(F)F)cc3)C[C@H](C)N2)nn1.
What is the InChIKey of N-[2-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]ethyl]-2-methylpropanamide?
The InChIKey is IMPRVFCFXIJTJS-OJIYZUOWSA-N. The full InChI is InChI=1S/C21H28F3N5O2/c1-13(2)19(30)25-8-9-29-12-18(27-28-29)17-11-20(31,10-14(3)26-17)15-4-6-16(7-5-15)21(22,23)24/h4-7,12-14,17,26,31H,8-11H2,1-3H3,(H,25,30)/t14-,17-,20?/m0/s1.
What are the key properties of N-[2-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]ethyl]-2-methylpropanamide?
N-[2-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]ethyl]-2-methylpropanamide has a molecular weight of 439.48 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]ethyl]-2-methylpropanamide is sourced from PubChem (CID 168826639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).