N-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide

C21H25F3N4O4 — CID 42545193

IUPACN-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
SMILESCOc1ccc(OC[C@@H](O)CNC(=O)C2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1
InChIInChI=1S/C21H25F3N4O4/c1-31-16-2-4-17(5-3-16)32-13-15(29)12-26-19(30)14-7-10-28(11-8-14)20-25-9-6-18(27-20)21(22,23)24/h2-6,9,14-15,29H,7-8,10-13H2,1H3,(H,26,30)/t15-/m0/s1
InChIKeyGXEYOKWJLZTFMD-HNNXBMFYSA-N
MW454.45 g/mol
LogP2.28
Rot. Bonds8

About N-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide

N-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide (PubChem CID 42545193) has the molecular formula C21H25F3N4O4 and a molecular weight of 454.45 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
PubChem CID42545193
Molecular FormulaC21H25F3N4O4
Molecular Weight454.45 g/mol
Exact Mass454.18
IUPAC NameN-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
SMILESCOc1ccc(OC[C@@H](O)CNC(=O)C2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1
InChIInChI=1S/C21H25F3N4O4/c1-31-16-2-4-17(5-3-16)32-13-15(29)12-26-19(30)14-7-10-28(11-8-14)20-25-9-6-18(27-20)21(22,23)24/h2-6,9,14-15,29H,7-8,10-13H2,1H3,(H,26,30)/t15-/m0/s1
InChIKeyGXEYOKWJLZTFMD-HNNXBMFYSA-N
XLogP2.28
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-methoxyphenyl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 133341503
methyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate
CID 112731125
N-[(2R)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]cyclopentanecarboxamide
CID 94678482
1-(4-methoxypyrimidin-2-yl)-N-[2-(methylamino)propyl]piperidine-4-carboxamide
CID 120830016
[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]carbamic acid
CID 67365390
2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid
CID 67364339
N-(2-acetamidoethyl)-1-(4-methoxypyrimidin-2-yl)piperidine-4-carboxamide
CID 31895955
[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanol
CID 26986145
N-(4-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 3223122
2-(4-ethoxypiperidin-1-yl)-4-(trifluoromethyl)pyrimidine
CID 133271291
2-[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 59177746
1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 134800551

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide (CID 42545193) is N-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide is COc1ccc(OC[C@@H](O)CNC(=O)C2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1.
What is the InChIKey of N-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?
The InChIKey is GXEYOKWJLZTFMD-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25F3N4O4/c1-31-16-2-4-17(5-3-16)32-13-15(29)12-26-19(30)14-7-10-28(11-8-14)20-25-9-6-18(27-20)21(22,23)24/h2-6,9,14-15,29H,7-8,10-13H2,1H3,(H,26,30)/t15-/m0/s1.
What are the key properties of N-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?
N-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide has a molecular weight of 454.45 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 42545193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).