2-chloro-N-[(4-fluorophenyl)methyl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide

C32H27ClFN3O3 — CID 51069020

IUPAC2-chloro-N-[(4-fluorophenyl)methyl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
SMILESCOc1ccccc1Oc1c(CN(Cc2ccc(F)cc2)C(=O)c2ccccc2Cl)c(C)nn1-c1ccccc1
InChIInChI=1S/C32H27ClFN3O3/c1-22-27(21-36(20-23-16-18-24(34)19-17-23)31(38)26-12-6-7-13-28(26)33)32(37(35-22)25-10-4-3-5-11-25)40-30-15-9-8-14-29(30)39-2/h3-19H,20-21H2,1-2H3
InChIKeyODKITSKZEQULLU-UHFFFAOYSA-N
MW556.04 g/mol
LogP7.62
Rot. Bonds9

About 2-chloro-N-[(4-fluorophenyl)methyl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide

2-chloro-N-[(4-fluorophenyl)methyl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide (PubChem CID 51069020) has the molecular formula C32H27ClFN3O3 and a molecular weight of 556.04 g/mol. Its IUPAC name is 2-chloro-N-[(4-fluorophenyl)methyl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(4-fluorophenyl)methyl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
PubChem CID51069020
Molecular FormulaC32H27ClFN3O3
Molecular Weight556.04 g/mol
Exact Mass555.17
IUPAC Name2-chloro-N-[(4-fluorophenyl)methyl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
SMILESCOc1ccccc1Oc1c(CN(Cc2ccc(F)cc2)C(=O)c2ccccc2Cl)c(C)nn1-c1ccccc1
InChIInChI=1S/C32H27ClFN3O3/c1-22-27(21-36(20-23-16-18-24(34)19-17-23)31(38)26-12-6-7-13-28(26)33)32(37(35-22)25-10-4-3-5-11-25)40-30-15-9-8-14-29(30)39-2/h3-19H,20-21H2,1-2H3
InChIKeyODKITSKZEQULLU-UHFFFAOYSA-N
XLogP7.62
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.04
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
CID 51069000
N-[(2S)-butan-2-yl]-4-fluoro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
CID 93135948
N-cyclopropyl-2-fluoro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
CID 51069012
N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98402711
4-chloro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98404561
N-(2-methoxyethyl)-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]acetamide
CID 71956935
N-benzyl-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
CID 51069056
2-chloro-N-(2-methoxyethyl)-N-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
CID 51068659
N,N-diethyl-3-[1-(4-fluorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]propanamide
CID 46042678
4-fluoro-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
CID 51069031
1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-1-(cyclopropylmethyl)-3-ethylurea
CID 51069320
3-tert-butyl-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-1-[(4-fluorophenyl)methyl]urea
CID 51068541

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4-fluorophenyl)methyl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide?
The IUPAC name of 2-chloro-N-[(4-fluorophenyl)methyl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide (CID 51069020) is 2-chloro-N-[(4-fluorophenyl)methyl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(4-fluorophenyl)methyl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide?
The canonical SMILES for 2-chloro-N-[(4-fluorophenyl)methyl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide is COc1ccccc1Oc1c(CN(Cc2ccc(F)cc2)C(=O)c2ccccc2Cl)c(C)nn1-c1ccccc1.
What is the InChIKey of 2-chloro-N-[(4-fluorophenyl)methyl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide?
The InChIKey is ODKITSKZEQULLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClFN3O3/c1-22-27(21-36(20-23-16-18-24(34)19-17-23)31(38)26-12-6-7-13-28(26)33)32(37(35-22)25-10-4-3-5-11-25)40-30-15-9-8-14-29(30)39-2/h3-19H,20-21H2,1-2H3.
What are the key properties of 2-chloro-N-[(4-fluorophenyl)methyl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide?
2-chloro-N-[(4-fluorophenyl)methyl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide has a molecular weight of 556.04 g/mol, XLogP of 7.62, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4-fluorophenyl)methyl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide is sourced from PubChem (CID 51069020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).