2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(2-fluorophenyl)acetamide

C27H27ClFN5O2 — CID 3195428

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(2-fluorophenyl)acetamide
SMILESCC(C)(C)NC(=O)C(c1ccccc1F)N(Cc1ccccc1Cl)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C27H27ClFN5O2/c1-27(2,3)30-26(36)25(19-11-5-7-13-21(19)29)33(16-18-10-4-6-12-20(18)28)24(35)17-34-23-15-9-8-14-22(23)31-32-34/h4-15,25H,16-17H2,1-3H3,(H,30,36)
InChIKeyNKUBAWIOPSJIGU-UHFFFAOYSA-N
MW508.00 g/mol
LogP4.91
Rot. Bonds7

About 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(2-fluorophenyl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(2-fluorophenyl)acetamide (PubChem CID 3195428) has the molecular formula C27H27ClFN5O2 and a molecular weight of 508.00 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(2-fluorophenyl)acetamide
PubChem CID3195428
Molecular FormulaC27H27ClFN5O2
Molecular Weight508.00 g/mol
Exact Mass507.18
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(2-fluorophenyl)acetamide
SMILESCC(C)(C)NC(=O)C(c1ccccc1F)N(Cc1ccccc1Cl)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C27H27ClFN5O2/c1-27(2,3)30-26(36)25(19-11-5-7-13-21(19)29)33(16-18-10-4-6-12-20(18)28)24(35)17-34-23-15-9-8-14-22(23)31-32-34/h4-15,25H,16-17H2,1-3H3,(H,30,36)
InChIKeyNKUBAWIOPSJIGU-UHFFFAOYSA-N
XLogP4.91
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.00
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide
CID 40581014
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(4-morpholin-4-ylphenyl)acetamide
CID 3181873
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-2-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196248
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(2,5-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196026
2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide
CID 3195454
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide
CID 3195443
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide
CID 98102564
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-benzyl-2-(2-fluorophenyl)acetamide
CID 1463512
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196249
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide
CID 25456704
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-2-(2,3-dimethoxyphenyl)acetamide
CID 3198103
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-2-(2,3-dimethoxyphenyl)acetamide
CID 98102688

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(2-fluorophenyl)acetamide (CID 3195428) is 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(2-fluorophenyl)acetamide is CC(C)(C)NC(=O)C(c1ccccc1F)N(Cc1ccccc1Cl)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(2-fluorophenyl)acetamide?
The InChIKey is NKUBAWIOPSJIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O2/c1-27(2,3)30-26(36)25(19-11-5-7-13-21(19)29)33(16-18-10-4-6-12-20(18)28)24(35)17-34-23-15-9-8-14-22(23)31-32-34/h4-15,25H,16-17H2,1-3H3,(H,30,36).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(2-fluorophenyl)acetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(2-fluorophenyl)acetamide has a molecular weight of 508.00 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(2-fluorophenyl)acetamide is sourced from PubChem (CID 3195428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).