(2R)-2-acetamido-3-(1-methylimidazol-4-yl)-N-[6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-pyridinyl]propanamide

C26H23F3N6O3 — CID 67982086

IUPAC(2R)-2-acetamido-3-(1-methylimidazol-4-yl)-N-[6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-pyridinyl]propanamide
SMILESCC(=O)N[C@H](Cc1cn(C)cn1)C(=O)Nc1cccc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1
InChIInChI=1S/C26H23F3N6O3/c1-16(36)32-22(12-19-14-35(2)15-31-19)25(37)34-23-5-3-4-21(33-23)17-6-9-20(10-7-17)38-24-11-8-18(13-30-24)26(27,28)29/h3-11,13-15,22H,12H2,1-2H3,(H,32,36)(H,33,34,37)/t22-/m1/s1
InChIKeyHJUSNZKNTWKBGI-JOCHJYFZSA-N
MW524.50 g/mol
LogP4.37
Rot. Bonds8

About (2R)-2-acetamido-3-(1-methylimidazol-4-yl)-N-[6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-pyridinyl]propanamide

(2R)-2-acetamido-3-(1-methylimidazol-4-yl)-N-[6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-pyridinyl]propanamide (PubChem CID 67982086) has the molecular formula C26H23F3N6O3 and a molecular weight of 524.50 g/mol. Its IUPAC name is (2R)-2-acetamido-3-(1-methylimidazol-4-yl)-N-[6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-pyridinyl]propanamide.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(1-methylimidazol-4-yl)-N-[6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-pyridinyl]propanamide
PubChem CID67982086
Molecular FormulaC26H23F3N6O3
Molecular Weight524.50 g/mol
Exact Mass524.18
IUPAC Name(2R)-2-acetamido-3-(1-methylimidazol-4-yl)-N-[6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-pyridinyl]propanamide
SMILESCC(=O)N[C@H](Cc1cn(C)cn1)C(=O)Nc1cccc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1
InChIInChI=1S/C26H23F3N6O3/c1-16(36)32-22(12-19-14-35(2)15-31-19)25(37)34-23-5-3-4-21(33-23)17-6-9-20(10-7-17)38-24-11-8-18(13-30-24)26(27,28)29/h3-11,13-15,22H,12H2,1-2H3,(H,32,36)(H,33,34,37)/t22-/m1/s1
InChIKeyHJUSNZKNTWKBGI-JOCHJYFZSA-N
XLogP4.37
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.50
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-(1-methylimidazol-4-yl)-N-[6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-pyridinyl]propanamide?
The IUPAC name of (2R)-2-acetamido-3-(1-methylimidazol-4-yl)-N-[6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-pyridinyl]propanamide (CID 67982086) is (2R)-2-acetamido-3-(1-methylimidazol-4-yl)-N-[6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-pyridinyl]propanamide.
What is the SMILES notation for (2R)-2-acetamido-3-(1-methylimidazol-4-yl)-N-[6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-pyridinyl]propanamide?
The canonical SMILES for (2R)-2-acetamido-3-(1-methylimidazol-4-yl)-N-[6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-pyridinyl]propanamide is CC(=O)N[C@H](Cc1cn(C)cn1)C(=O)Nc1cccc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1.
What is the InChIKey of (2R)-2-acetamido-3-(1-methylimidazol-4-yl)-N-[6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-pyridinyl]propanamide?
The InChIKey is HJUSNZKNTWKBGI-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H23F3N6O3/c1-16(36)32-22(12-19-14-35(2)15-31-19)25(37)34-23-5-3-4-21(33-23)17-6-9-20(10-7-17)38-24-11-8-18(13-30-24)26(27,28)29/h3-11,13-15,22H,12H2,1-2H3,(H,32,36)(H,33,34,37)/t22-/m1/s1.
What are the key properties of (2R)-2-acetamido-3-(1-methylimidazol-4-yl)-N-[6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-pyridinyl]propanamide?
(2R)-2-acetamido-3-(1-methylimidazol-4-yl)-N-[6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-pyridinyl]propanamide has a molecular weight of 524.50 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-(1-methylimidazol-4-yl)-N-[6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-pyridinyl]propanamide is sourced from PubChem (CID 67982086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).