2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide

C28H30FN5O2 — CID 3195454

IUPAC2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide
SMILESCc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2ccccc2F)c(C)c1
InChIInChI=1S/C28H30FN5O2/c1-18-14-15-23(19(2)16-18)34(25(35)17-33-24-13-9-8-12-22(24)31-32-33)26(27(36)30-28(3,4)5)20-10-6-7-11-21(20)29/h6-16,26H,17H2,1-5H3,(H,30,36)
InChIKeyAGUSILAKGVOGHA-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.88
Rot. Bonds6

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide (PubChem CID 3195454) has the molecular formula C28H30FN5O2 and a molecular weight of 487.58 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide
PubChem CID3195454
Molecular FormulaC28H30FN5O2
Molecular Weight487.58 g/mol
Exact Mass487.24
IUPAC Name2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide
SMILESCc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2ccccc2F)c(C)c1
InChIInChI=1S/C28H30FN5O2/c1-18-14-15-23(19(2)16-18)34(25(35)17-33-24-13-9-8-12-22(24)31-32-33)26(27(36)30-28(3,4)5)20-10-6-7-11-21(20)29/h6-16,26H,17H2,1-5H3,(H,30,36)
InChIKeyAGUSILAKGVOGHA-UHFFFAOYSA-N
XLogP4.88
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide
CID 3195501
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide
CID 25456704
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide
CID 3195443
2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide
CID 3198010
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide
CID 98102586
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4,6-trimethylanilino)-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide
CID 98102588
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide
CID 25456942
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(2-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide
CID 98101219
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(2-fluorophenyl)acetamide
CID 3195428
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-benzyl-2-(2-fluorophenyl)acetamide
CID 1463528
2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide
CID 5199484
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
CID 25456032

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide?
The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide (CID 3195454) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide is Cc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2ccccc2F)c(C)c1.
What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide?
The InChIKey is AGUSILAKGVOGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O2/c1-18-14-15-23(19(2)16-18)34(25(35)17-33-24-13-9-8-12-22(24)31-32-33)26(27(36)30-28(3,4)5)20-10-6-7-11-21(20)29/h6-16,26H,17H2,1-5H3,(H,30,36).
What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide?
2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide has a molecular weight of 487.58 g/mol, XLogP of 4.88, 6 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]-2,4-dimethylanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide is sourced from PubChem (CID 3195454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).