N-[4-[5-acetyl-3-[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]propanamide

C33H30ClFN4O3 — CID 4118968

IUPACN-[4-[5-acetyl-3-[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(N2C(C(C)=O)=NN(c3ccc(C)cc3)C2c2cc(Cl)ccc2OCc2ccccc2F)cc1
InChIInChI=1S/C33H30ClFN4O3/c1-4-31(41)36-25-12-16-26(17-13-25)38-32(22(3)40)37-39(27-14-9-21(2)10-15-27)33(38)28-19-24(34)11-18-30(28)42-20-23-7-5-6-8-29(23)35/h5-19,33H,4,20H2,1-3H3,(H,36,41)
InChIKeyXHAIGZALRNKNIB-UHFFFAOYSA-N
MW585.08 g/mol
LogP7.64
Rot. Bonds9

About N-[4-[5-acetyl-3-[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]propanamide

N-[4-[5-acetyl-3-[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]propanamide (PubChem CID 4118968) has the molecular formula C33H30ClFN4O3 and a molecular weight of 585.08 g/mol. Its IUPAC name is N-[4-[5-acetyl-3-[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[5-acetyl-3-[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]propanamide
PubChem CID4118968
Molecular FormulaC33H30ClFN4O3
Molecular Weight585.08 g/mol
Exact Mass584.20
IUPAC NameN-[4-[5-acetyl-3-[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(N2C(C(C)=O)=NN(c3ccc(C)cc3)C2c2cc(Cl)ccc2OCc2ccccc2F)cc1
InChIInChI=1S/C33H30ClFN4O3/c1-4-31(41)36-25-12-16-26(17-13-25)38-32(22(3)40)37-39(27-14-9-21(2)10-15-27)33(38)28-19-24(34)11-18-30(28)42-20-23-7-5-6-8-29(23)35/h5-19,33H,4,20H2,1-3H3,(H,36,41)
InChIKeyXHAIGZALRNKNIB-UHFFFAOYSA-N
XLogP7.64
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.08
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3R)-3-(5-chloro-2-phenylmethoxyphenyl)-2-(4-methylphenyl)-4-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 27046999
1-[(3R)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-4-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone
CID 98104780
1-[(3S)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-4-(4-fluorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 26975289
1-[(3R)-4-(4-chlorophenyl)-3-[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone
CID 98155064
1-[2-(4-chlorophenyl)-4-(4-methoxyphenyl)-3-(2-phenylmethoxyphenyl)-3H-1,2,4-triazol-5-yl]ethanone
CID 3440232
2-[(E)-[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]oxy-N-(4-methylphenyl)acetamide
CID 126374184
N-[4-[(3R)-5-acetyl-3-(1H-indol-3-yl)-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]-2-chlorobenzamide
CID 98155398
1-[3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-4-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 5050657
1-[(3S)-3,4-bis(4-chlorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 2716982
1-[2-(4-chlorophenyl)-4-(4-fluorophenyl)-3-(1H-indol-3-yl)-3H-1,2,4-triazol-5-yl]ethanone
CID 3828872
N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]propanamide
CID 6965904
2-[[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]oxy-N-(4-methylphenyl)acetamide
CID 4272476

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-acetyl-3-[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]propanamide?
The IUPAC name of N-[4-[5-acetyl-3-[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]propanamide (CID 4118968) is N-[4-[5-acetyl-3-[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]propanamide.
What is the SMILES notation for N-[4-[5-acetyl-3-[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]propanamide?
The canonical SMILES for N-[4-[5-acetyl-3-[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]propanamide is CCC(=O)Nc1ccc(N2C(C(C)=O)=NN(c3ccc(C)cc3)C2c2cc(Cl)ccc2OCc2ccccc2F)cc1.
What is the InChIKey of N-[4-[5-acetyl-3-[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]propanamide?
The InChIKey is XHAIGZALRNKNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClFN4O3/c1-4-31(41)36-25-12-16-26(17-13-25)38-32(22(3)40)37-39(27-14-9-21(2)10-15-27)33(38)28-19-24(34)11-18-30(28)42-20-23-7-5-6-8-29(23)35/h5-19,33H,4,20H2,1-3H3,(H,36,41).
What are the key properties of N-[4-[5-acetyl-3-[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]propanamide?
N-[4-[5-acetyl-3-[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]propanamide has a molecular weight of 585.08 g/mol, XLogP of 7.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-acetyl-3-[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]propanamide is sourced from PubChem (CID 4118968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).