(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide

C27H28FN5O3 — CID 25456704

IUPAC(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide
SMILESCOc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC(C)(C)C)c2ccccc2F)c1
InChIInChI=1S/C27H28FN5O3/c1-27(2,3)29-26(35)25(20-12-5-6-13-21(20)28)33(18-10-9-11-19(16-18)36-4)24(34)17-32-23-15-8-7-14-22(23)30-31-32/h5-16,25H,17H2,1-4H3,(H,29,35)/t25-/m0/s1
InChIKeyXYKLDXQHJUIXAK-VWLOTQADSA-N
MW489.55 g/mol
LogP4.27
Rot. Bonds7

About (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide (PubChem CID 25456704) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide
PubChem CID25456704
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC Name(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide
SMILESCOc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC(C)(C)C)c2ccccc2F)c1
InChIInChI=1S/C27H28FN5O3/c1-27(2,3)29-26(35)25(20-12-5-6-13-21(20)28)33(18-10-9-11-19(16-18)36-4)24(34)17-32-23-15-8-7-14-22(23)30-31-32/h5-16,25H,17H2,1-4H3,(H,29,35)/t25-/m0/s1
InChIKeyXYKLDXQHJUIXAK-VWLOTQADSA-N
XLogP4.27
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide
CID 3195443
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-tert-butyl-2-(3-methoxyphenyl)acetamide
CID 25457179
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(2-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide
CID 98101219
2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide
CID 3198010
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-tert-butyl-2-(3-methoxyphenyl)acetamide
CID 25457435
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
CID 3198082
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]-3-methoxyanilino)-2-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196073
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-(3-methoxyphenyl)acetamide
CID 25457383
2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethoxyanilino)-N-cyclopentyl-2-(2-fluorophenyl)acetamide
CID 3198354
(2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3,5-dimethoxyphenyl)acetamide
CID 98102604
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4,6-trimethylanilino)-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide
CID 98102588

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide?
The IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide (CID 25456704) is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide.
What is the SMILES notation for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide?
The canonical SMILES for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide is COc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC(C)(C)C)c2ccccc2F)c1.
What is the InChIKey of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide?
The InChIKey is XYKLDXQHJUIXAK-VWLOTQADSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-27(2,3)29-26(35)25(20-12-5-6-13-21(20)28)33(18-10-9-11-19(16-18)36-4)24(34)17-32-23-15-8-7-14-22(23)30-31-32/h5-16,25H,17H2,1-4H3,(H,29,35)/t25-/m0/s1.
What are the key properties of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide?
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide has a molecular weight of 489.55 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide is sourced from PubChem (CID 25456704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).