2-(2,4-dichlorophenoxy)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide

C22H21Cl2FN4O2 — CID 46530070

IUPAC2-(2,4-dichlorophenoxy)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C22H21Cl2FN4O2/c1-13(31-19-9-6-14(23)11-17(19)24)22(30)26-15-7-8-18(25)16(12-15)21-28-27-20-5-3-2-4-10-29(20)21/h6-9,11-13H,2-5,10H2,1H3,(H,26,30)
InChIKeyORZSQJAEESGYCN-UHFFFAOYSA-N
MW463.34 g/mol
LogP5.52
Rot. Bonds5

About 2-(2,4-dichlorophenoxy)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide

2-(2,4-dichlorophenoxy)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide (PubChem CID 46530070) has the molecular formula C22H21Cl2FN4O2 and a molecular weight of 463.34 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
PubChem CID46530070
Molecular FormulaC22H21Cl2FN4O2
Molecular Weight463.34 g/mol
Exact Mass462.10
IUPAC Name2-(2,4-dichlorophenoxy)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C22H21Cl2FN4O2/c1-13(31-19-9-6-14(23)11-17(19)24)22(30)26-15-7-8-18(25)16(12-15)21-28-27-20-5-3-2-4-10-29(20)21/h6-9,11-13H,2-5,10H2,1H3,(H,26,30)
InChIKeyORZSQJAEESGYCN-UHFFFAOYSA-N
XLogP5.52
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.34
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(2,4-dichlorophenoxy)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide with MolForge

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Related Compounds

5-chloro-2-fluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 37179197
2-(4-bromophenoxy)-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 46550115
5-fluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methoxybenzamide
CID 37177715
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,4,5-trimethoxybenzamide
CID 36819911
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]bicyclo[1.1.0]butane-1-carboxamide
CID 167895388
(2S)-2-(4-fluorophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 8502878
2-(2-chloro-5-methylphenoxy)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propanamide
CID 75451729
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide
CID 55909998
2-(2-bromo-4-fluorophenoxy)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 55686367
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,5-dimethylthiophene-3-carboxamide
CID 37179703
2-(2,4-dichlorophenoxy)-N-[4-(piperidine-1-carbonyl)phenyl]propanamide
CID 43878151
(2S)-2-amino-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-methylpentanamide;dihydrochloride
CID 119842860

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide (CID 46530070) is 2-(2,4-dichlorophenoxy)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide is CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
The InChIKey is ORZSQJAEESGYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2FN4O2/c1-13(31-19-9-6-14(23)11-17(19)24)22(30)26-15-7-8-18(25)16(12-15)21-28-27-20-5-3-2-4-10-29(20)21/h6-9,11-13H,2-5,10H2,1H3,(H,26,30).
What are the key properties of 2-(2,4-dichlorophenoxy)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
2-(2,4-dichlorophenoxy)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide has a molecular weight of 463.34 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide is sourced from PubChem (CID 46530070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).