2-(N-[2-(benzotriazol-1-yl)acetyl]-3-chloro-4-fluoroanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide

C26H26ClFN6O2 — CID 3195935

IUPAC2-(N-[2-(benzotriazol-1-yl)acetyl]-3-chloro-4-fluoroanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
SMILESCCC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)c(Cl)c1
InChIInChI=1S/C26H26ClFN6O2/c1-4-26(2,3)30-25(36)24(17-8-7-13-29-15-17)34(18-11-12-20(28)19(27)14-18)23(35)16-33-22-10-6-5-9-21(22)31-32-33/h5-15,24H,4,16H2,1-3H3,(H,30,36)
InChIKeyUMIYWBBCRZELDQ-UHFFFAOYSA-N
MW508.99 g/mol
LogP4.70
Rot. Bonds8

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-chloro-4-fluoroanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-3-chloro-4-fluoroanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide (PubChem CID 3195935) has the molecular formula C26H26ClFN6O2 and a molecular weight of 508.99 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-chloro-4-fluoroanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide.

Molecular Properties

Compound Name2-(N-[2-(benzotriazol-1-yl)acetyl]-3-chloro-4-fluoroanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
PubChem CID3195935
Molecular FormulaC26H26ClFN6O2
Molecular Weight508.99 g/mol
Exact Mass508.18
IUPAC Name2-(N-[2-(benzotriazol-1-yl)acetyl]-3-chloro-4-fluoroanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
SMILESCCC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)c(Cl)c1
InChIInChI=1S/C26H26ClFN6O2/c1-4-26(2,3)30-25(36)24(17-8-7-13-29-15-17)34(18-11-12-20(28)19(27)14-18)23(35)16-33-22-10-6-5-9-21(22)31-32-33/h5-15,24H,4,16H2,1-3H3,(H,30,36)
InChIKeyUMIYWBBCRZELDQ-UHFFFAOYSA-N
XLogP4.70
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.99
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
CID 3195962
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
CID 3195960
2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
CID 3195951
2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
CID 3195945
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide
CID 3195986
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide
CID 3195990
2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(4-chlorophenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3198723
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide
CID 3198938
2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(4-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196298
2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1H-inden-5-yl)amino]-N-(2-methylbutan-2-yl)-2-phenylacetamide
CID 3196333
2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196293
(2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]-2-(4-hydroxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 98103370

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-chloro-4-fluoroanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide?
The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-chloro-4-fluoroanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide (CID 3195935) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-chloro-4-fluoroanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide.
What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-chloro-4-fluoroanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide?
The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-chloro-4-fluoroanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide is CCC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-chloro-4-fluoroanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide?
The InChIKey is UMIYWBBCRZELDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN6O2/c1-4-26(2,3)30-25(36)24(17-8-7-13-29-15-17)34(18-11-12-20(28)19(27)14-18)23(35)16-33-22-10-6-5-9-21(22)31-32-33/h5-15,24H,4,16H2,1-3H3,(H,30,36).
What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-chloro-4-fluoroanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide?
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-chloro-4-fluoroanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide has a molecular weight of 508.99 g/mol, XLogP of 4.70, 8 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-chloro-4-fluoroanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide is sourced from PubChem (CID 3195935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).