3-[(2-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-4-methoxybenzamide

C27H21ClF5N3O3 — CID 4118484

IUPAC3-[(2-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)cc1COc1ccccc1Cl
InChIInChI=1S/C27H21ClF5N3O3/c1-13-26(14(2)36(35-13)11-17-21(29)23(31)25(33)24(32)22(17)30)34-27(37)15-8-9-19(38-3)16(10-15)12-39-20-7-5-4-6-18(20)28/h4-10H,11-12H2,1-3H3,(H,34,37)
InChIKeyVERPTKKMBDMORW-UHFFFAOYSA-N
MW565.93 g/mol
LogP6.74
Rot. Bonds8

About 3-[(2-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-4-methoxybenzamide

3-[(2-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-4-methoxybenzamide (PubChem CID 4118484) has the molecular formula C27H21ClF5N3O3 and a molecular weight of 565.93 g/mol. Its IUPAC name is 3-[(2-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-[(2-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-4-methoxybenzamide
PubChem CID4118484
Molecular FormulaC27H21ClF5N3O3
Molecular Weight565.93 g/mol
Exact Mass565.12
IUPAC Name3-[(2-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)cc1COc1ccccc1Cl
InChIInChI=1S/C27H21ClF5N3O3/c1-13-26(14(2)36(35-13)11-17-21(29)23(31)25(33)24(32)22(17)30)34-27(37)15-8-9-19(38-3)16(10-15)12-39-20-7-5-4-6-18(20)28/h4-10H,11-12H2,1-3H3,(H,34,37)
InChIKeyVERPTKKMBDMORW-UHFFFAOYSA-N
XLogP6.74
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.93
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-4-methoxybenzamide?
The IUPAC name of 3-[(2-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-4-methoxybenzamide (CID 4118484) is 3-[(2-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-4-methoxybenzamide.
What is the SMILES notation for 3-[(2-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-4-methoxybenzamide?
The canonical SMILES for 3-[(2-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)cc1COc1ccccc1Cl.
What is the InChIKey of 3-[(2-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-4-methoxybenzamide?
The InChIKey is VERPTKKMBDMORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF5N3O3/c1-13-26(14(2)36(35-13)11-17-21(29)23(31)25(33)24(32)22(17)30)34-27(37)15-8-9-19(38-3)16(10-15)12-39-20-7-5-4-6-18(20)28/h4-10H,11-12H2,1-3H3,(H,34,37).
What are the key properties of 3-[(2-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-4-methoxybenzamide?
3-[(2-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-4-methoxybenzamide has a molecular weight of 565.93 g/mol, XLogP of 6.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-4-methoxybenzamide is sourced from PubChem (CID 4118484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).