(2S)-2-(2,4-dichlorophenoxy)-N-[2-(4-fluorophenyl)benzotriazol-5-yl]propanamide

C21H15Cl2FN4O2 — CID 29093871

IUPAC(2S)-2-(2,4-dichlorophenoxy)-N-[2-(4-fluorophenyl)benzotriazol-5-yl]propanamide
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C21H15Cl2FN4O2/c1-12(30-20-9-2-13(22)10-17(20)23)21(29)25-15-5-8-18-19(11-15)27-28(26-18)16-6-3-14(24)4-7-16/h2-12H,1H3,(H,25,29)/t12-/m0/s1
InChIKeyDCWGBTWGROFQJB-LBPRGKRZSA-N
MW445.28 g/mol
LogP5.27
Rot. Bonds5

About (2S)-2-(2,4-dichlorophenoxy)-N-[2-(4-fluorophenyl)benzotriazol-5-yl]propanamide

(2S)-2-(2,4-dichlorophenoxy)-N-[2-(4-fluorophenyl)benzotriazol-5-yl]propanamide (PubChem CID 29093871) has the molecular formula C21H15Cl2FN4O2 and a molecular weight of 445.28 g/mol. Its IUPAC name is (2S)-2-(2,4-dichlorophenoxy)-N-[2-(4-fluorophenyl)benzotriazol-5-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(2,4-dichlorophenoxy)-N-[2-(4-fluorophenyl)benzotriazol-5-yl]propanamide
PubChem CID29093871
Molecular FormulaC21H15Cl2FN4O2
Molecular Weight445.28 g/mol
Exact Mass444.06
IUPAC Name(2S)-2-(2,4-dichlorophenoxy)-N-[2-(4-fluorophenyl)benzotriazol-5-yl]propanamide
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C21H15Cl2FN4O2/c1-12(30-20-9-2-13(22)10-17(20)23)21(29)25-15-5-8-18-19(11-15)27-28(26-18)16-6-3-14(24)4-7-16/h2-12H,1H3,(H,25,29)/t12-/m0/s1
InChIKeyDCWGBTWGROFQJB-LBPRGKRZSA-N
XLogP5.27
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.28
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(2,4-dichlorophenoxy)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]propanamide
CID 29093832
2-(2,4-dichlorophenoxy)-N-[2-(4-ethylphenyl)benzotriazol-5-yl]propanamide
CID 5032493
2-(2,4-dichlorophenoxy)-N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]propanamide
CID 5124956
2-(2,4-dichlorophenoxy)-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]propanamide
CID 3890151
2-(2,4-dichlorophenoxy)-N'-(4-fluorophenyl)propanehydrazide
CID 118727201
N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-2-(2,4-dichlorophenoxy)propanamide
CID 5175544
N-[4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]phenyl]-2-methylpropanamide
CID 1293450
(2R)-N-(4-acetamidophenyl)-2-(2,4-dichlorophenoxy)propanamide
CID 1010932
(2R)-2-(2,5-dichlorophenoxy)-N-(4-fluorophenyl)propanamide
CID 7185247
(2S)-2-(2,4-dichlorophenoxy)-N-(3,4-dimethylphenyl)propanamide
CID 909534
(2R)-2-(2,4-dichlorophenoxy)-N-(4-propan-2-ylphenyl)propanamide
CID 1335441
(2R)-2-(2,4-dichlorophenoxy)-N-(3-methylphenyl)propanamide
CID 2164297

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-dichlorophenoxy)-N-[2-(4-fluorophenyl)benzotriazol-5-yl]propanamide?
The IUPAC name of (2S)-2-(2,4-dichlorophenoxy)-N-[2-(4-fluorophenyl)benzotriazol-5-yl]propanamide (CID 29093871) is (2S)-2-(2,4-dichlorophenoxy)-N-[2-(4-fluorophenyl)benzotriazol-5-yl]propanamide.
What is the SMILES notation for (2S)-2-(2,4-dichlorophenoxy)-N-[2-(4-fluorophenyl)benzotriazol-5-yl]propanamide?
The canonical SMILES for (2S)-2-(2,4-dichlorophenoxy)-N-[2-(4-fluorophenyl)benzotriazol-5-yl]propanamide is C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1.
What is the InChIKey of (2S)-2-(2,4-dichlorophenoxy)-N-[2-(4-fluorophenyl)benzotriazol-5-yl]propanamide?
The InChIKey is DCWGBTWGROFQJB-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H15Cl2FN4O2/c1-12(30-20-9-2-13(22)10-17(20)23)21(29)25-15-5-8-18-19(11-15)27-28(26-18)16-6-3-14(24)4-7-16/h2-12H,1H3,(H,25,29)/t12-/m0/s1.
What are the key properties of (2S)-2-(2,4-dichlorophenoxy)-N-[2-(4-fluorophenyl)benzotriazol-5-yl]propanamide?
(2S)-2-(2,4-dichlorophenoxy)-N-[2-(4-fluorophenyl)benzotriazol-5-yl]propanamide has a molecular weight of 445.28 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,4-dichlorophenoxy)-N-[2-(4-fluorophenyl)benzotriazol-5-yl]propanamide is sourced from PubChem (CID 29093871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).