2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide

C29H32FN5O2 — CID 3195296

IUPAC2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
SMILESCc1ccc(C(C(=O)NCCC(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc(C)c(F)c2)cc1
InChIInChI=1S/C29H32FN5O2/c1-19(2)15-16-31-29(37)28(22-12-9-20(3)10-13-22)35(23-14-11-21(4)24(30)17-23)27(36)18-34-26-8-6-5-7-25(26)32-33-34/h5-14,17,19,28H,15-16,18H2,1-4H3,(H,31,37)
InChIKeyFWDWURKNFBODLT-UHFFFAOYSA-N
MW501.61 g/mol
LogP5.12
Rot. Bonds9

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide (PubChem CID 3195296) has the molecular formula C29H32FN5O2 and a molecular weight of 501.61 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
PubChem CID3195296
Molecular FormulaC29H32FN5O2
Molecular Weight501.61 g/mol
Exact Mass501.25
IUPAC Name2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
SMILESCc1ccc(C(C(=O)NCCC(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc(C)c(F)c2)cc1
InChIInChI=1S/C29H32FN5O2/c1-19(2)15-16-31-29(37)28(22-12-9-20(3)10-13-22)35(23-14-11-21(4)24(30)17-23)27(36)18-34-26-8-6-5-7-25(26)32-33-34/h5-14,17,19,28H,15-16,18H2,1-4H3,(H,31,37)
InChIKeyFWDWURKNFBODLT-UHFFFAOYSA-N
XLogP5.12
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.61
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
CID 3195348
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(3-methylbutyl)-2-pyridin-4-ylacetamide
CID 3198558
2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 3195322
(2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 25455480
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 25455586
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(3-methylbutyl)-2-phenylacetamide
CID 3195417
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 25455532
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
CID 25456032
(2S)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 25455466
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 25455503
2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
CID 3195358
(2R)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
CID 25455892

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide?
The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide (CID 3195296) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide?
The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide is Cc1ccc(C(C(=O)NCCC(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc(C)c(F)c2)cc1.
What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide?
The InChIKey is FWDWURKNFBODLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O2/c1-19(2)15-16-31-29(37)28(22-12-9-20(3)10-13-22)35(23-14-11-21(4)24(30)17-23)27(36)18-34-26-8-6-5-7-25(26)32-33-34/h5-14,17,19,28H,15-16,18H2,1-4H3,(H,31,37).
What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide?
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide has a molecular weight of 501.61 g/mol, XLogP of 5.12, 9 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]-3-fluoro-4-methylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 3195296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).