2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-imidazol-1-yl-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]butanamide

C32H38Cl3N5O3 — CID 20555349

IUPAC2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-imidazol-1-yl-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]butanamide
SMILESCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)NC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1n1ccnc1
InChIInChI=1S/C32H38Cl3N5O3/c1-8-24(43-25-12-11-19(31(4,5)9-2)15-21(25)32(6,7)10-3)29(41)37-28-27(39-14-13-36-18-39)30(42)40(38-28)26-22(34)16-20(33)17-23(26)35/h11-18,24,27H,8-10H2,1-7H3,(H,37,38,41)
InChIKeyKHPNXJODHAJWOQ-UHFFFAOYSA-N
MW647.05 g/mol
LogP8.09
Rot. Bonds10

About 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-imidazol-1-yl-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]butanamide

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-imidazol-1-yl-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]butanamide (PubChem CID 20555349) has the molecular formula C32H38Cl3N5O3 and a molecular weight of 647.05 g/mol. Its IUPAC name is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-imidazol-1-yl-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]butanamide.

Molecular Properties

Compound Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-imidazol-1-yl-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]butanamide
PubChem CID20555349
Molecular FormulaC32H38Cl3N5O3
Molecular Weight647.05 g/mol
Exact Mass645.20
IUPAC Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-imidazol-1-yl-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]butanamide
SMILESCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)NC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1n1ccnc1
InChIInChI=1S/C32H38Cl3N5O3/c1-8-24(43-25-12-11-19(31(4,5)9-2)15-21(25)32(6,7)10-3)29(41)37-28-27(39-14-13-36-18-39)30(42)40(38-28)26-22(34)16-20(33)17-23(26)35/h11-18,24,27H,8-10H2,1-7H3,(H,37,38,41)
InChIKeyKHPNXJODHAJWOQ-UHFFFAOYSA-N
XLogP8.09
TPSA88.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.05
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-N-[4-[4-(butylsulfonylamino)pyrazol-1-yl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide
CID 20561799
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[1,3-dioxo-2-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]isoindol-5-yl]butanamide
CID 21436970
(2S)-N-(3-amino-4-chlorophenyl)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
CID 92846699
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[[4-[[5-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloroanilino]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]-phenylmethyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]butanamide
CID 23454198
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(1H-1,2,4-triazol-5-yl)butanamide
CID 58676311
N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide
CID 15065657
N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-4,4-dimethyl-3-oxopentanamide
CID 21447918
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]disulfanyl]phenyl]butanamide
CID 11828951
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(2-fluorobutanoylamino)-3-hydroxyphenyl]butanamide
CID 101292228
2-(1-benzyl-5-ethoxy-2,4-dioxopyrrolidin-3-yl)-N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxopentanamide
CID 22085941
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chlorophenyl)-N-hydroxybutanamide
CID 57239890
3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[4-(3-ethyl-4-methylpiperidin-1-yl)-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide
CID 21437152

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-imidazol-1-yl-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]butanamide?
The IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-imidazol-1-yl-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]butanamide (CID 20555349) is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-imidazol-1-yl-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]butanamide.
What is the SMILES notation for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-imidazol-1-yl-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]butanamide?
The canonical SMILES for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-imidazol-1-yl-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]butanamide is CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)NC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1n1ccnc1.
What is the InChIKey of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-imidazol-1-yl-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]butanamide?
The InChIKey is KHPNXJODHAJWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38Cl3N5O3/c1-8-24(43-25-12-11-19(31(4,5)9-2)15-21(25)32(6,7)10-3)29(41)37-28-27(39-14-13-36-18-39)30(42)40(38-28)26-22(34)16-20(33)17-23(26)35/h11-18,24,27H,8-10H2,1-7H3,(H,37,38,41).
What are the key properties of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-imidazol-1-yl-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]butanamide?
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-imidazol-1-yl-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]butanamide has a molecular weight of 647.05 g/mol, XLogP of 8.09, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-imidazol-1-yl-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]butanamide is sourced from PubChem (CID 20555349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).