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

C27H29FN6O2 — CID 3198558

IUPAC2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(3-methylbutyl)-2-pyridin-4-ylacetamide
SMILESCc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCCC(C)C)c2ccncc2)cc1F
InChIInChI=1S/C27H29FN6O2/c1-18(2)10-15-30-27(36)26(20-11-13-29-14-12-20)34(21-9-8-19(3)22(28)16-21)25(35)17-33-24-7-5-4-6-23(24)31-32-33/h4-9,11-14,16,18,26H,10,15,17H2,1-3H3,(H,30,36)
InChIKeyGYGFZFFFVUIABP-UHFFFAOYSA-N
MW488.57 g/mol
LogP4.21
Rot. Bonds9

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

2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(3-methylbutyl)-2-pyridin-4-ylacetamide (PubChem CID 3198558) has the molecular formula C27H29FN6O2 and a molecular weight of 488.57 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(3-methylbutyl)-2-pyridin-4-ylacetamide.

Molecular Properties

Compound Name2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(3-methylbutyl)-2-pyridin-4-ylacetamide
PubChem CID3198558
Molecular FormulaC27H29FN6O2
Molecular Weight488.57 g/mol
Exact Mass488.23
IUPAC Name2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(3-methylbutyl)-2-pyridin-4-ylacetamide
SMILESCc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCCC(C)C)c2ccncc2)cc1F
InChIInChI=1S/C27H29FN6O2/c1-18(2)10-15-30-27(36)26(20-11-13-29-14-12-20)34(21-9-8-19(3)22(28)16-21)25(35)17-33-24-7-5-4-6-23(24)31-32-33/h4-9,11-14,16,18,26H,10,15,17H2,1-3H3,(H,30,36)
InChIKeyGYGFZFFFVUIABP-UHFFFAOYSA-N
XLogP4.21
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 3195296
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-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide
CID 3195990
2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 3195322
methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-pyridin-4-ylethyl]amino]benzoate
CID 3198563
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(3-methylbutyl)-2-phenylacetamide
CID 3195417
(2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 25455480
(2S)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(3-methylbutyl)-2-phenylacetamide
CID 25456296
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
CID 25456032
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
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-(2-methoxyethyl)-2-pyridin-4-ylacetamide
CID 3212165

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(3-methylbutyl)-2-pyridin-4-ylacetamide?
The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(3-methylbutyl)-2-pyridin-4-ylacetamide (CID 3198558) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(3-methylbutyl)-2-pyridin-4-ylacetamide.
What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(3-methylbutyl)-2-pyridin-4-ylacetamide?
The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(3-methylbutyl)-2-pyridin-4-ylacetamide is Cc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCCC(C)C)c2ccncc2)cc1F.
What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(3-methylbutyl)-2-pyridin-4-ylacetamide?
The InChIKey is GYGFZFFFVUIABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O2/c1-18(2)10-15-30-27(36)26(20-11-13-29-14-12-20)34(21-9-8-19(3)22(28)16-21)25(35)17-33-24-7-5-4-6-23(24)31-32-33/h4-9,11-14,16,18,26H,10,15,17H2,1-3H3,(H,30,36).
What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(3-methylbutyl)-2-pyridin-4-ylacetamide?
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(3-methylbutyl)-2-pyridin-4-ylacetamide has a molecular weight of 488.57 g/mol, XLogP of 4.21, 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]-3-fluoro-4-methylanilino)-N-(3-methylbutyl)-2-pyridin-4-ylacetamide is sourced from PubChem (CID 3198558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).