2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-N-cyclopentyl-2-(2-fluorophenyl)acetamide

C29H30FN5O2 — CID 3198363

IUPAC2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-N-cyclopentyl-2-(2-fluorophenyl)acetamide
SMILESCc1cccc(C)c1N(C(=O)Cn1nnc2ccccc21)C(C(=O)NC1CCCC1)c1ccccc1F
InChIInChI=1S/C29H30FN5O2/c1-19-10-9-11-20(2)27(19)35(26(36)18-34-25-17-8-7-16-24(25)32-33-34)28(22-14-5-6-15-23(22)30)29(37)31-21-12-3-4-13-21/h5-11,14-17,21,28H,3-4,12-13,18H2,1-2H3,(H,31,37)
InChIKeyLAFJZCYFKFQSOK-UHFFFAOYSA-N
MW499.59 g/mol
LogP5.02
Rot. Bonds7

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-N-cyclopentyl-2-(2-fluorophenyl)acetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-N-cyclopentyl-2-(2-fluorophenyl)acetamide (PubChem CID 3198363) has the molecular formula C29H30FN5O2 and a molecular weight of 499.59 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-N-cyclopentyl-2-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-N-cyclopentyl-2-(2-fluorophenyl)acetamide
PubChem CID3198363
Molecular FormulaC29H30FN5O2
Molecular Weight499.59 g/mol
Exact Mass499.24
IUPAC Name2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-N-cyclopentyl-2-(2-fluorophenyl)acetamide
SMILESCc1cccc(C)c1N(C(=O)Cn1nnc2ccccc21)C(C(=O)NC1CCCC1)c1ccccc1F
InChIInChI=1S/C29H30FN5O2/c1-19-10-9-11-20(2)27(19)35(26(36)18-34-25-17-8-7-16-24(25)32-33-34)28(22-14-5-6-15-23(22)30)29(37)31-21-12-3-4-13-21/h5-11,14-17,21,28H,3-4,12-13,18H2,1-2H3,(H,31,37)
InChIKeyLAFJZCYFKFQSOK-UHFFFAOYSA-N
XLogP5.02
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-cyclopentyl-2-(2-fluorophenyl)acetamide
CID 3198345
2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-N-cyclohexyl-2-(2-fluorophenyl)acetamide
CID 3197917
2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethoxyanilino)-N-cyclopentyl-2-(2-fluorophenyl)acetamide
CID 3198354
methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]amino]benzoate
CID 3197904
2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-cyclopentyl-2-(2-ethoxyphenyl)acetamide
CID 3198300
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethoxyanilino)-N-cyclopentyl-2-(2-fluorophenyl)acetamide
CID 98102960
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-(2-fluorophenyl)acetamide
CID 98102475
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-cyclohexyl-2-(2,3-dimethoxyphenyl)acetamide
CID 98102541
2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-N-cyclohexyl-2-(2-fluorophenyl)acetamide
CID 3197901
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-2-(2-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 25314154
2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentyl-2-(2-methylphenyl)acetamide
CID 3198160
2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 3197895

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-N-cyclopentyl-2-(2-fluorophenyl)acetamide?
The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-N-cyclopentyl-2-(2-fluorophenyl)acetamide (CID 3198363) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-N-cyclopentyl-2-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-N-cyclopentyl-2-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-N-cyclopentyl-2-(2-fluorophenyl)acetamide is Cc1cccc(C)c1N(C(=O)Cn1nnc2ccccc21)C(C(=O)NC1CCCC1)c1ccccc1F.
What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-N-cyclopentyl-2-(2-fluorophenyl)acetamide?
The InChIKey is LAFJZCYFKFQSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O2/c1-19-10-9-11-20(2)27(19)35(26(36)18-34-25-17-8-7-16-24(25)32-33-34)28(22-14-5-6-15-23(22)30)29(37)31-21-12-3-4-13-21/h5-11,14-17,21,28H,3-4,12-13,18H2,1-2H3,(H,31,37).
What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-N-cyclopentyl-2-(2-fluorophenyl)acetamide?
2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-N-cyclopentyl-2-(2-fluorophenyl)acetamide has a molecular weight of 499.59 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-N-cyclopentyl-2-(2-fluorophenyl)acetamide is sourced from PubChem (CID 3198363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).