N-[(1R)-1-[5-(2-fluoro-2-methylpropoxy)-2-pyridinyl]ethyl]-2-(4-phenyltriazol-1-yl)acetamide

C21H24FN5O2 — CID 70312844

IUPACN-[(1R)-1-[5-(2-fluoro-2-methylpropoxy)-2-pyridinyl]ethyl]-2-(4-phenyltriazol-1-yl)acetamide
SMILESC[C@@H](NC(=O)Cn1cc(-c2ccccc2)nn1)c1ccc(OCC(C)(C)F)cn1
InChIInChI=1S/C21H24FN5O2/c1-15(18-10-9-17(11-23-18)29-14-21(2,3)22)24-20(28)13-27-12-19(25-26-27)16-7-5-4-6-8-16/h4-12,15H,13-14H2,1-3H3,(H,24,28)/t15-/m1/s1
InChIKeySEAHUAQBOSQOIC-OAHLLOKOSA-N
MW397.45 g/mol
LogP3.34
Rot. Bonds8

About N-[(1R)-1-[5-(2-fluoro-2-methylpropoxy)-2-pyridinyl]ethyl]-2-(4-phenyltriazol-1-yl)acetamide

N-[(1R)-1-[5-(2-fluoro-2-methylpropoxy)-2-pyridinyl]ethyl]-2-(4-phenyltriazol-1-yl)acetamide (PubChem CID 70312844) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is N-[(1R)-1-[5-(2-fluoro-2-methylpropoxy)-2-pyridinyl]ethyl]-2-(4-phenyltriazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-[5-(2-fluoro-2-methylpropoxy)-2-pyridinyl]ethyl]-2-(4-phenyltriazol-1-yl)acetamide
PubChem CID70312844
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC NameN-[(1R)-1-[5-(2-fluoro-2-methylpropoxy)-2-pyridinyl]ethyl]-2-(4-phenyltriazol-1-yl)acetamide
SMILESC[C@@H](NC(=O)Cn1cc(-c2ccccc2)nn1)c1ccc(OCC(C)(C)F)cn1
InChIInChI=1S/C21H24FN5O2/c1-15(18-10-9-17(11-23-18)29-14-21(2,3)22)24-20(28)13-27-12-19(25-26-27)16-7-5-4-6-8-16/h4-12,15H,13-14H2,1-3H3,(H,24,28)/t15-/m1/s1
InChIKeySEAHUAQBOSQOIC-OAHLLOKOSA-N
XLogP3.34
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-(2-fluoro-2-methylpropoxy)-2-pyridinyl]ethyl]-2-(4-phenyltriazol-1-yl)acetamide?
The IUPAC name of N-[(1R)-1-[5-(2-fluoro-2-methylpropoxy)-2-pyridinyl]ethyl]-2-(4-phenyltriazol-1-yl)acetamide (CID 70312844) is N-[(1R)-1-[5-(2-fluoro-2-methylpropoxy)-2-pyridinyl]ethyl]-2-(4-phenyltriazol-1-yl)acetamide.
What is the SMILES notation for N-[(1R)-1-[5-(2-fluoro-2-methylpropoxy)-2-pyridinyl]ethyl]-2-(4-phenyltriazol-1-yl)acetamide?
The canonical SMILES for N-[(1R)-1-[5-(2-fluoro-2-methylpropoxy)-2-pyridinyl]ethyl]-2-(4-phenyltriazol-1-yl)acetamide is C[C@@H](NC(=O)Cn1cc(-c2ccccc2)nn1)c1ccc(OCC(C)(C)F)cn1.
What is the InChIKey of N-[(1R)-1-[5-(2-fluoro-2-methylpropoxy)-2-pyridinyl]ethyl]-2-(4-phenyltriazol-1-yl)acetamide?
The InChIKey is SEAHUAQBOSQOIC-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-15(18-10-9-17(11-23-18)29-14-21(2,3)22)24-20(28)13-27-12-19(25-26-27)16-7-5-4-6-8-16/h4-12,15H,13-14H2,1-3H3,(H,24,28)/t15-/m1/s1.
What are the key properties of N-[(1R)-1-[5-(2-fluoro-2-methylpropoxy)-2-pyridinyl]ethyl]-2-(4-phenyltriazol-1-yl)acetamide?
N-[(1R)-1-[5-(2-fluoro-2-methylpropoxy)-2-pyridinyl]ethyl]-2-(4-phenyltriazol-1-yl)acetamide has a molecular weight of 397.45 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[5-(2-fluoro-2-methylpropoxy)-2-pyridinyl]ethyl]-2-(4-phenyltriazol-1-yl)acetamide is sourced from PubChem (CID 70312844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).