2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide

C27H30FN7O2 — CID 3185164

IUPAC2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)cc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C27H30FN7O2/c1-18-22(16-33(2)31-18)26(27(37)29-20-8-4-3-5-9-20)35(21-14-12-19(28)13-15-21)25(36)17-34-24-11-7-6-10-23(24)30-32-34/h6-7,10-16,20,26H,3-5,8-9,17H2,1-2H3,(H,29,37)
InChIKeyIAWAXTKNOWKCCA-UHFFFAOYSA-N
MW503.58 g/mol
LogP3.84
Rot. Bonds7

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide (PubChem CID 3185164) has the molecular formula C27H30FN7O2 and a molecular weight of 503.58 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide
PubChem CID3185164
Molecular FormulaC27H30FN7O2
Molecular Weight503.58 g/mol
Exact Mass503.24
IUPAC Name2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)cc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C27H30FN7O2/c1-18-22(16-33(2)31-18)26(27(37)29-20-8-4-3-5-9-20)35(21-14-12-19(28)13-15-21)25(36)17-34-24-11-7-6-10-23(24)30-32-34/h6-7,10-16,20,26H,3-5,8-9,17H2,1-2H3,(H,29,37)
InChIKeyIAWAXTKNOWKCCA-UHFFFAOYSA-N
XLogP3.84
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(dimethylsulfamoyl)anilino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide
CID 1168408
(2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2R)-2-methylpiperidin-1-yl]sulfonylanilino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide
CID 124766037
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-cyclopentyl-2-(5-methylfuran-2-yl)acetamide
CID 3178173
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide
CID 1152354
(2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 1152828
methyl 4-[(1R)-1-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(cyclohexylamino)-2-oxoethyl]benzoate
CID 1155790
methyl 4-[(1S)-1-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(cyclohexylamino)-2-oxoethyl]benzoate
CID 1155788
2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(dimethylsulfamoyl)anilino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 3178271
methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]amino]benzoate
CID 3197904
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide
CID 1155894
2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-N-cyclopentyl-2-(2-fluorophenyl)acetamide
CID 3198363
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide
CID 1152283

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide?
The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide (CID 3185164) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide is Cc1nn(C)cc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1.
What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide?
The InChIKey is IAWAXTKNOWKCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O2/c1-18-22(16-33(2)31-18)26(27(37)29-20-8-4-3-5-9-20)35(21-14-12-19(28)13-15-21)25(36)17-34-24-11-7-6-10-23(24)30-32-34/h6-7,10-16,20,26H,3-5,8-9,17H2,1-2H3,(H,29,37).
What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide?
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide has a molecular weight of 503.58 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide is sourced from PubChem (CID 3185164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).