N-[(1S)-1-[3-[2-(hydroxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C16H15F3N6O3 — CID 162768065

IUPACN-[(1S)-1-[3-[2-(hydroxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESC[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2ccnc(CO)c2)no1
InChIInChI=1S/C16H15F3N6O3/c1-8(21-14(27)11-6-12(16(17,18)19)23-25(11)2)15-22-13(24-28-15)9-3-4-20-10(5-9)7-26/h3-6,8,26H,7H2,1-2H3,(H,21,27)/t8-/m0/s1
InChIKeyVCUOFRBOBDFSPE-QMMMGPOBSA-N
MW396.33 g/mol
LogP1.87
Rot. Bonds5

About N-[(1S)-1-[3-[2-(hydroxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[(1S)-1-[3-[2-(hydroxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 162768065) has the molecular formula C16H15F3N6O3 and a molecular weight of 396.33 g/mol. Its IUPAC name is N-[(1S)-1-[3-[2-(hydroxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-[2-(hydroxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID162768065
Molecular FormulaC16H15F3N6O3
Molecular Weight396.33 g/mol
Exact Mass396.12
IUPAC NameN-[(1S)-1-[3-[2-(hydroxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESC[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2ccnc(CO)c2)no1
InChIInChI=1S/C16H15F3N6O3/c1-8(21-14(27)11-6-12(16(17,18)19)23-25(11)2)15-22-13(24-28-15)9-3-4-20-10(5-9)7-26/h3-6,8,26H,7H2,1-2H3,(H,21,27)/t8-/m0/s1
InChIKeyVCUOFRBOBDFSPE-QMMMGPOBSA-N
XLogP1.87
TPSA118.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[2-(hydroxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-[3-[2-(hydroxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 162768065) is N-[(1S)-1-[3-[2-(hydroxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-[3-[2-(hydroxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-[3-[2-(hydroxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is C[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2ccnc(CO)c2)no1.
What is the InChIKey of N-[(1S)-1-[3-[2-(hydroxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is VCUOFRBOBDFSPE-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H15F3N6O3/c1-8(21-14(27)11-6-12(16(17,18)19)23-25(11)2)15-22-13(24-28-15)9-3-4-20-10(5-9)7-26/h3-6,8,26H,7H2,1-2H3,(H,21,27)/t8-/m0/s1.
What are the key properties of N-[(1S)-1-[3-[2-(hydroxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[(1S)-1-[3-[2-(hydroxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 396.33 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-[2-(hydroxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 162768065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).