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

C30H32FN3O6 — CID 98409240

IUPACN-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CC(=O)N1N=C(c2ccccc2F)C[C@H]1c1cc(OC)ccc1OC)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C30H32FN3O6/c1-37-16-15-33(30(36)20-9-11-21(38-2)12-10-20)19-29(35)34-27(24-17-22(39-3)13-14-28(24)40-4)18-26(32-34)23-7-5-6-8-25(23)31/h5-14,17,27H,15-16,18-19H2,1-4H3/t27-/m0/s1
InChIKeySIMKXGFXUWXFGD-MHZLTWQESA-N
MW549.60 g/mol
LogP4.32
Rot. Bonds11

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

N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-methoxyethyl)benzamide (PubChem CID 98409240) has the molecular formula C30H32FN3O6 and a molecular weight of 549.60 g/mol. Its IUPAC name is N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-methoxyethyl)benzamide
PubChem CID98409240
Molecular FormulaC30H32FN3O6
Molecular Weight549.60 g/mol
Exact Mass549.23
IUPAC NameN-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CC(=O)N1N=C(c2ccccc2F)C[C@H]1c1cc(OC)ccc1OC)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C30H32FN3O6/c1-37-16-15-33(30(36)20-9-11-21(38-2)12-10-20)19-29(35)34-27(24-17-22(39-3)13-14-28(24)40-4)18-26(32-34)23-7-5-6-8-25(23)31/h5-14,17,27H,15-16,18-19H2,1-4H3/t27-/m0/s1
InChIKeySIMKXGFXUWXFGD-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

N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-(2-methoxyethyl)benzamide
CID 98176637
N-[2-[5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-methoxyethyl)benzamide
CID 51067971
3-tert-butyl-1-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea
CID 93134070
3-fluoro-N-[2-[5-(2-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 51067949
4-methoxy-N-(2-methoxyethyl)-N-[2-[(3S)-3-(2-methoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
CID 93130504
4-methoxy-N-(2-methoxyethyl)-N-[2-[(3S)-3-(2-methoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
CID 93133649
N-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
CID 98176686
N-[2-[(3R)-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-methylbenzamide
CID 93132671
1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-methylurea
CID 93134075
N-[2-[(3R)-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide
CID 97474071
N-[2-[3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide
CID 51067717
N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 98373535

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-methoxyethyl)benzamide?
The IUPAC name of N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-methoxyethyl)benzamide (CID 98409240) is N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-methoxyethyl)benzamide?
The canonical SMILES for N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-methoxyethyl)benzamide is COCCN(CC(=O)N1N=C(c2ccccc2F)C[C@H]1c1cc(OC)ccc1OC)C(=O)c1ccc(OC)cc1.
What is the InChIKey of N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-methoxyethyl)benzamide?
The InChIKey is SIMKXGFXUWXFGD-MHZLTWQESA-N. The full InChI is InChI=1S/C30H32FN3O6/c1-37-16-15-33(30(36)20-9-11-21(38-2)12-10-20)19-29(35)34-27(24-17-22(39-3)13-14-28(24)40-4)18-26(32-34)23-7-5-6-8-25(23)31/h5-14,17,27H,15-16,18-19H2,1-4H3/t27-/m0/s1.
What are the key properties of N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-methoxyethyl)benzamide?
N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-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)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 98409240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).