N-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide

C30H32FN3O6 — CID 98408713

IUPACN-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CC(=O)N1N=C(c2ccc(OC)cc2OC)C[C@H]1c1ccc(OC)cc1)C(=O)c1cccc(F)c1
InChIInChI=1S/C30H32FN3O6/c1-37-15-14-33(30(36)21-6-5-7-22(31)16-21)19-29(35)34-27(20-8-10-23(38-2)11-9-20)18-26(32-34)25-13-12-24(39-3)17-28(25)40-4/h5-13,16-17,27H,14-15,18-19H2,1-4H3/t27-/m0/s1
InChIKeyMPHWFGVYAVCHJK-MHZLTWQESA-N
MW549.60 g/mol
LogP4.32
Rot. Bonds11

About N-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide

N-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide (PubChem CID 98408713) has the molecular formula C30H32FN3O6 and a molecular weight of 549.60 g/mol. Its IUPAC name is N-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide
PubChem CID98408713
Molecular FormulaC30H32FN3O6
Molecular Weight549.60 g/mol
Exact Mass549.23
IUPAC NameN-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CC(=O)N1N=C(c2ccc(OC)cc2OC)C[C@H]1c1ccc(OC)cc1)C(=O)c1cccc(F)c1
InChIInChI=1S/C30H32FN3O6/c1-37-15-14-33(30(36)21-6-5-7-22(31)16-21)19-29(35)34-27(20-8-10-23(38-2)11-9-20)18-26(32-34)25-13-12-24(39-3)17-28(25)40-4/h5-13,16-17,27H,14-15,18-19H2,1-4H3/t27-/m0/s1
InChIKeyMPHWFGVYAVCHJK-MHZLTWQESA-N
XLogP4.32
TPSA89.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.60
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-fluoro-N-[2-[5-(2-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 51067949
N-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide
CID 93132292
N-[2-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide
CID 83281429
3-fluoro-N-(2-methoxyethyl)-N-[2-[(3S)-5-(3-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
CID 93133330
N-[2-[5-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-(2-methoxyethyl)benzamide
CID 51067823
N-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-methylbenzamide
CID 98409124
N-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 93132395
1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propylurea
CID 93132523
N-[2-[5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide
CID 51067875
1-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propylurea
CID 93132766
4-methoxy-N-(2-methoxyethyl)-N-[2-[(3S)-5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
CID 93133360
N-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 93132688

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide?
The IUPAC name of N-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide (CID 98408713) is N-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for N-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide?
The canonical SMILES for N-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide is COCCN(CC(=O)N1N=C(c2ccc(OC)cc2OC)C[C@H]1c1ccc(OC)cc1)C(=O)c1cccc(F)c1.
What is the InChIKey of N-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide?
The InChIKey is MPHWFGVYAVCHJK-MHZLTWQESA-N. The full InChI is InChI=1S/C30H32FN3O6/c1-37-15-14-33(30(36)21-6-5-7-22(31)16-21)19-29(35)34-27(20-8-10-23(38-2)11-9-20)18-26(32-34)25-13-12-24(39-3)17-28(25)40-4/h5-13,16-17,27H,14-15,18-19H2,1-4H3/t27-/m0/s1.
What are the key properties of N-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide?
N-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide has a molecular weight of 549.60 g/mol, XLogP of 4.32, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 98408713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).