4-[(2S)-butan-2-yl]oxy-N-[2-(4-fluorophenyl)benzotriazol-5-yl]benzamide

C23H21FN4O2 — CID 29093869

IUPAC4-[(2S)-butan-2-yl]oxy-N-[2-(4-fluorophenyl)benzotriazol-5-yl]benzamide
SMILESCC[C@H](C)Oc1ccc(C(=O)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)cc1
InChIInChI=1S/C23H21FN4O2/c1-3-15(2)30-20-11-4-16(5-12-20)23(29)25-18-8-13-21-22(14-18)27-28(26-21)19-9-6-17(24)7-10-19/h4-15H,3H2,1-2H3,(H,25,29)/t15-/m0/s1
InChIKeyIGDNPRKJASCWNT-HNNXBMFYSA-N
MW404.45 g/mol
LogP4.99
Rot. Bonds6

About 4-[(2S)-butan-2-yl]oxy-N-[2-(4-fluorophenyl)benzotriazol-5-yl]benzamide

4-[(2S)-butan-2-yl]oxy-N-[2-(4-fluorophenyl)benzotriazol-5-yl]benzamide (PubChem CID 29093869) has the molecular formula C23H21FN4O2 and a molecular weight of 404.45 g/mol. Its IUPAC name is 4-[(2S)-butan-2-yl]oxy-N-[2-(4-fluorophenyl)benzotriazol-5-yl]benzamide.

Molecular Properties

Compound Name4-[(2S)-butan-2-yl]oxy-N-[2-(4-fluorophenyl)benzotriazol-5-yl]benzamide
PubChem CID29093869
Molecular FormulaC23H21FN4O2
Molecular Weight404.45 g/mol
Exact Mass404.16
IUPAC Name4-[(2S)-butan-2-yl]oxy-N-[2-(4-fluorophenyl)benzotriazol-5-yl]benzamide
SMILESCC[C@H](C)Oc1ccc(C(=O)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)cc1
InChIInChI=1S/C23H21FN4O2/c1-3-15(2)30-20-11-4-16(5-12-20)23(29)25-18-8-13-21-22(14-18)27-28(26-21)19-9-6-17(24)7-10-19/h4-15H,3H2,1-2H3,(H,25,29)/t15-/m0/s1
InChIKeyIGDNPRKJASCWNT-HNNXBMFYSA-N
XLogP4.99
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2R)-butan-2-yl]oxy-N-[2-(4-methylphenyl)benzotriazol-5-yl]benzamide
CID 29093821
4-[(2R)-butan-2-yl]oxy-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 29094050
N-[2-(4-fluorophenyl)benzotriazol-5-yl]-4-methoxybenzamide
CID 1363610
3-butan-2-yloxy-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]benzamide
CID 17219936
4-[(2S)-butan-2-yl]oxy-N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]benzamide
CID 29093951
4-ethyl-N-[2-(4-fluorophenyl)benzotriazol-5-yl]benzamide
CID 17101782
N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3-propoxybenzamide
CID 17219968
4-[(2R)-butan-2-yl]oxy-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 29094105
4-butan-2-yloxy-N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 3645366
N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3,4-dimethoxybenzamide
CID 5035579
3-[(2S)-butan-2-yl]oxy-N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]benzamide
CID 29093949
3-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]benzamide
CID 1362333

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-butan-2-yl]oxy-N-[2-(4-fluorophenyl)benzotriazol-5-yl]benzamide?
The IUPAC name of 4-[(2S)-butan-2-yl]oxy-N-[2-(4-fluorophenyl)benzotriazol-5-yl]benzamide (CID 29093869) is 4-[(2S)-butan-2-yl]oxy-N-[2-(4-fluorophenyl)benzotriazol-5-yl]benzamide.
What is the SMILES notation for 4-[(2S)-butan-2-yl]oxy-N-[2-(4-fluorophenyl)benzotriazol-5-yl]benzamide?
The canonical SMILES for 4-[(2S)-butan-2-yl]oxy-N-[2-(4-fluorophenyl)benzotriazol-5-yl]benzamide is CC[C@H](C)Oc1ccc(C(=O)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)cc1.
What is the InChIKey of 4-[(2S)-butan-2-yl]oxy-N-[2-(4-fluorophenyl)benzotriazol-5-yl]benzamide?
The InChIKey is IGDNPRKJASCWNT-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H21FN4O2/c1-3-15(2)30-20-11-4-16(5-12-20)23(29)25-18-8-13-21-22(14-18)27-28(26-21)19-9-6-17(24)7-10-19/h4-15H,3H2,1-2H3,(H,25,29)/t15-/m0/s1.
What are the key properties of 4-[(2S)-butan-2-yl]oxy-N-[2-(4-fluorophenyl)benzotriazol-5-yl]benzamide?
4-[(2S)-butan-2-yl]oxy-N-[2-(4-fluorophenyl)benzotriazol-5-yl]benzamide has a molecular weight of 404.45 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-butan-2-yl]oxy-N-[2-(4-fluorophenyl)benzotriazol-5-yl]benzamide is sourced from PubChem (CID 29093869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).