2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-cyclopentyl-2-(2-ethoxyphenyl)acetamide

C29H30FN5O3 — CID 3198300

IUPAC2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-cyclopentyl-2-(2-ethoxyphenyl)acetamide
SMILESCCOc1ccccc1C(C(=O)NC1CCCC1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F
InChIInChI=1S/C29H30FN5O3/c1-2-38-26-18-10-5-13-21(26)28(29(37)31-20-11-3-4-12-20)35(24-16-8-6-14-22(24)30)27(36)19-34-25-17-9-7-15-23(25)32-33-34/h5-10,13-18,20,28H,2-4,11-12,19H2,1H3,(H,31,37)
InChIKeyMLXUNCLPCVYYFO-UHFFFAOYSA-N
MW515.59 g/mol
LogP4.80
Rot. Bonds9

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-cyclopentyl-2-(2-ethoxyphenyl)acetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-cyclopentyl-2-(2-ethoxyphenyl)acetamide (PubChem CID 3198300) has the molecular formula C29H30FN5O3 and a molecular weight of 515.59 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-cyclopentyl-2-(2-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-cyclopentyl-2-(2-ethoxyphenyl)acetamide
PubChem CID3198300
Molecular FormulaC29H30FN5O3
Molecular Weight515.59 g/mol
Exact Mass515.23
IUPAC Name2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-cyclopentyl-2-(2-ethoxyphenyl)acetamide
SMILESCCOc1ccccc1C(C(=O)NC1CCCC1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F
InChIInChI=1S/C29H30FN5O3/c1-2-38-26-18-10-5-13-21(26)28(29(37)31-20-11-3-4-12-20)35(24-16-8-6-14-22(24)30)27(36)19-34-25-17-9-7-15-23(25)32-33-34/h5-10,13-18,20,28H,2-4,11-12,19H2,1H3,(H,31,37)
InChIKeyMLXUNCLPCVYYFO-UHFFFAOYSA-N
XLogP4.80
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-cyclopentyl-2-(2-fluorophenyl)acetamide
CID 3198345
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-cyclohexyl-2-(2,3-dimethoxyphenyl)acetamide
CID 98102541
2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-N-cyclohexyl-2-(2-fluorophenyl)acetamide
CID 3197917
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethoxyanilino)-N-cyclopentyl-2-(2-fluorophenyl)acetamide
CID 98102960
2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-N-cyclopentyl-2-(2-fluorophenyl)acetamide
CID 3198363
2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethoxyanilino)-N-cyclopentyl-2-(2-fluorophenyl)acetamide
CID 3198354
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-N-cyclopentyl-2-(2-ethoxyphenyl)acetamide
CID 98102897
methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]amino]benzoate
CID 3197904
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentyl-2-(2-ethoxyphenyl)acetamide
CID 98102901
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclopentyl-2-(2,5-dimethoxyphenyl)acetamide
CID 98102842
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2,4-dimethoxyphenyl)acetamide
CID 98102497
2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-N-cyclopentyl-2-(2,5-dimethoxyphenyl)acetamide
CID 3198260

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-cyclopentyl-2-(2-ethoxyphenyl)acetamide?
The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-cyclopentyl-2-(2-ethoxyphenyl)acetamide (CID 3198300) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-cyclopentyl-2-(2-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-cyclopentyl-2-(2-ethoxyphenyl)acetamide?
The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-cyclopentyl-2-(2-ethoxyphenyl)acetamide is CCOc1ccccc1C(C(=O)NC1CCCC1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F.
What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-cyclopentyl-2-(2-ethoxyphenyl)acetamide?
The InChIKey is MLXUNCLPCVYYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O3/c1-2-38-26-18-10-5-13-21(26)28(29(37)31-20-11-3-4-12-20)35(24-16-8-6-14-22(24)30)27(36)19-34-25-17-9-7-15-23(25)32-33-34/h5-10,13-18,20,28H,2-4,11-12,19H2,1H3,(H,31,37).
What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-cyclopentyl-2-(2-ethoxyphenyl)acetamide?
2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-cyclopentyl-2-(2-ethoxyphenyl)acetamide has a molecular weight of 515.59 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-cyclopentyl-2-(2-ethoxyphenyl)acetamide is sourced from PubChem (CID 3198300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).