N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide

C30H29ClFN3O4 — CID 98402711

IUPACN-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESCOc1ccccc1Oc1c(CN(C[C@H]2CCCO2)C(=O)c2ccccc2F)c(C)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C30H29ClFN3O4/c1-20-25(19-34(18-23-8-7-17-38-23)29(36)24-9-3-4-10-26(24)32)30(39-28-12-6-5-11-27(28)37-2)35(33-20)22-15-13-21(31)14-16-22/h3-6,9-16,23H,7-8,17-19H2,1-2H3/t23-/m1/s1
InChIKeyKTISXDXJLFZBIK-HSZRJFAPSA-N
MW550.03 g/mol
LogP6.60
Rot. Bonds9

About N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide

N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide (PubChem CID 98402711) has the molecular formula C30H29ClFN3O4 and a molecular weight of 550.03 g/mol. Its IUPAC name is N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
PubChem CID98402711
Molecular FormulaC30H29ClFN3O4
Molecular Weight550.03 g/mol
Exact Mass549.18
IUPAC NameN-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESCOc1ccccc1Oc1c(CN(C[C@H]2CCCO2)C(=O)c2ccccc2F)c(C)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C30H29ClFN3O4/c1-20-25(19-34(18-23-8-7-17-38-23)29(36)24-9-3-4-10-26(24)32)30(39-28-12-6-5-11-27(28)37-2)35(33-20)22-15-13-21(31)14-16-22/h3-6,9-16,23H,7-8,17-19H2,1-2H3/t23-/m1/s1
InChIKeyKTISXDXJLFZBIK-HSZRJFAPSA-N
XLogP6.60
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.03
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98404561
N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 93135795
2-chloro-N-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 51069494
N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93135827
N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 98288948
4-chloro-N-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98406122
N-cyclopropyl-2-fluoro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
CID 51069012
1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-1-(cyclopropylmethyl)-3-ethylurea
CID 51069320
2-chloro-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93136039
N-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93136325
N-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzamide
CID 51069538
N-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclopropanecarboxamide
CID 93136363

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide (CID 98402711) is N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide is COc1ccccc1Oc1c(CN(C[C@H]2CCCO2)C(=O)c2ccccc2F)c(C)nn1-c1ccc(Cl)cc1.
What is the InChIKey of N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The InChIKey is KTISXDXJLFZBIK-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H29ClFN3O4/c1-20-25(19-34(18-23-8-7-17-38-23)29(36)24-9-3-4-10-26(24)32)30(39-28-12-6-5-11-27(28)37-2)35(33-20)22-15-13-21(31)14-16-22/h3-6,9-16,23H,7-8,17-19H2,1-2H3/t23-/m1/s1.
What are the key properties of N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide has a molecular weight of 550.03 g/mol, XLogP of 6.60, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 98402711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).