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

C42H52Cl3N5O4 — CID 21437152

IUPAC3-[[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
SMILESCCC1CN(C2C(=O)N(c3c(Cl)cc(Cl)cc3Cl)N=C2NC(=O)c2cccc(NC(=O)COc3ccc(C(C)(C)CC)cc3C(C)(C)CC)c2)CCC1C
InChIInChI=1S/C42H52Cl3N5O4/c1-9-26-23-49(18-17-25(26)4)37-38(48-50(40(37)53)36-32(44)21-29(43)22-33(36)45)47-39(52)27-13-12-14-30(19-27)46-35(51)24-54-34-16-15-28(41(5,6)10-2)20-31(34)42(7,8)11-3/h12-16,19-22,25-26,37H,9-11,17-18,23-24H2,1-8H3,(H,46,51)(H,47,48,52)
InChIKeyJSVHMRRPPBUWOB-UHFFFAOYSA-N
MW797.27 g/mol
LogP9.87
Rot. Bonds12

About 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

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 (PubChem CID 21437152) has the molecular formula C42H52Cl3N5O4 and a molecular weight of 797.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID21437152
Molecular FormulaC42H52Cl3N5O4
Molecular Weight797.27 g/mol
Exact Mass795.31
IUPAC Name3-[[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
SMILESCCC1CN(C2C(=O)N(c3c(Cl)cc(Cl)cc3Cl)N=C2NC(=O)c2cccc(NC(=O)COc3ccc(C(C)(C)CC)cc3C(C)(C)CC)c2)CCC1C
InChIInChI=1S/C42H52Cl3N5O4/c1-9-26-23-49(18-17-25(26)4)37-38(48-50(40(37)53)36-32(44)21-29(43)22-33(36)45)47-39(52)27-13-12-14-30(19-27)46-35(51)24-54-34-16-15-28(41(5,6)10-2)20-31(34)42(7,8)11-3/h12-16,19-22,25-26,37H,9-11,17-18,23-24H2,1-8H3,(H,46,51)(H,47,48,52)
InChIKeyJSVHMRRPPBUWOB-UHFFFAOYSA-N
XLogP9.87
TPSA103.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.27
LogP ≤ 59.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1CN(C2C(=O)N(c3c(Cl)cc(Cl)cc3Cl)N=C2NC(=O)c2cccc(NC(=O)COc3ccc(C(C)(C)CC)cc3C(C)(C)CC)c2)CCC1C.
What is the InChIKey of 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?
The InChIKey is JSVHMRRPPBUWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52Cl3N5O4/c1-9-26-23-49(18-17-25(26)4)37-38(48-50(40(37)53)36-32(44)21-29(43)22-33(36)45)47-39(52)27-13-12-14-30(19-27)46-35(51)24-54-34-16-15-28(41(5,6)10-2)20-31(34)42(7,8)11-3/h12-16,19-22,25-26,37H,9-11,17-18,23-24H2,1-8H3,(H,46,51)(H,47,48,52).
What are the key properties of 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?
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 has a molecular weight of 797.27 g/mol, XLogP of 9.87, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 21437152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).