N-ethyl-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide

C29H24F6N4O3 — CID 3925140

IUPACN-ethyl-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(OC)cc1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H24F6N4O3/c1-3-38(27(41)19-13-20(28(30,31)32)15-21(14-19)29(33,34)35)17-26(40)36-25-16-24(18-7-5-4-6-8-18)37-39(25)22-9-11-23(42-2)12-10-22/h4-16H,3,17H2,1-2H3,(H,36,40)
InChIKeyAEIWWQQIDRIRTE-UHFFFAOYSA-N
MW590.52 g/mol
LogP6.69
Rot. Bonds8

About N-ethyl-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide

N-ethyl-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 3925140) has the molecular formula C29H24F6N4O3 and a molecular weight of 590.52 g/mol. Its IUPAC name is N-ethyl-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-ethyl-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID3925140
Molecular FormulaC29H24F6N4O3
Molecular Weight590.52 g/mol
Exact Mass590.18
IUPAC NameN-ethyl-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(OC)cc1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H24F6N4O3/c1-3-38(27(41)19-13-20(28(30,31)32)15-21(14-19)29(33,34)35)17-26(40)36-25-16-24(18-7-5-4-6-8-18)37-39(25)22-9-11-23(42-2)12-10-22/h4-16H,3,17H2,1-2H3,(H,36,40)
InChIKeyAEIWWQQIDRIRTE-UHFFFAOYSA-N
XLogP6.69
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.52
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-ethyl-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide (CID 3925140) is N-ethyl-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-ethyl-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-ethyl-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide is CCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(OC)cc1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-ethyl-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is AEIWWQQIDRIRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F6N4O3/c1-3-38(27(41)19-13-20(28(30,31)32)15-21(14-19)29(33,34)35)17-26(40)36-25-16-24(18-7-5-4-6-8-18)37-39(25)22-9-11-23(42-2)12-10-22/h4-16H,3,17H2,1-2H3,(H,36,40).
What are the key properties of N-ethyl-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide?
N-ethyl-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 590.52 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 3925140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).