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

C28H28FN3O4 — CID 93130080

IUPACN-[2-[(3S)-5-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CC(=O)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccccc1)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C28H28FN3O4/c1-35-17-16-31(28(34)22-10-14-24(36-2)15-11-22)19-27(33)32-26(21-6-4-3-5-7-21)18-25(30-32)20-8-12-23(29)13-9-20/h3-15,26H,16-19H2,1-2H3/t26-/m0/s1
InChIKeyNUPUKZSZTBNQQF-SANMLTNESA-N
MW489.55 g/mol
LogP4.30
Rot. Bonds9

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

N-[2-[(3S)-5-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-methoxyethyl)benzamide (PubChem CID 93130080) has the molecular formula C28H28FN3O4 and a molecular weight of 489.55 g/mol. Its IUPAC name is N-[2-[(3S)-5-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(3S)-5-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-methoxyethyl)benzamide
PubChem CID93130080
Molecular FormulaC28H28FN3O4
Molecular Weight489.55 g/mol
Exact Mass489.21
IUPAC NameN-[2-[(3S)-5-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CC(=O)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccccc1)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C28H28FN3O4/c1-35-17-16-31(28(34)22-10-14-24(36-2)15-11-22)19-27(33)32-26(21-6-4-3-5-7-21)18-25(30-32)20-8-12-23(29)13-9-20/h3-15,26H,16-19H2,1-2H3/t26-/m0/s1
InChIKeyNUPUKZSZTBNQQF-SANMLTNESA-N
XLogP4.30
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methoxyethyl)-N-[2-[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 98444966
N-[2-[(3S)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
CID 98235128
2-fluoro-N-[2-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 93130427
2-fluoro-N-[2-[(3S)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 93130426
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-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-methoxyethyl)benzamide
CID 51067971
N-[2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-methoxyethyl)benzamide
CID 98175015
N-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
CID 98440552
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)-5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
CID 93133360
3-ethyl-1-[2-[(3R)-5-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea
CID 93130299
4-methoxy-N-(2-methoxyethyl)-N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
CID 98424852

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-5-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-methoxyethyl)benzamide?
The IUPAC name of N-[2-[(3S)-5-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-methoxyethyl)benzamide (CID 93130080) is N-[2-[(3S)-5-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for N-[2-[(3S)-5-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-methoxyethyl)benzamide?
The canonical SMILES for N-[2-[(3S)-5-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-methoxyethyl)benzamide is COCCN(CC(=O)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccccc1)C(=O)c1ccc(OC)cc1.
What is the InChIKey of N-[2-[(3S)-5-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-methoxyethyl)benzamide?
The InChIKey is NUPUKZSZTBNQQF-SANMLTNESA-N. The full InChI is InChI=1S/C28H28FN3O4/c1-35-17-16-31(28(34)22-10-14-24(36-2)15-11-22)19-27(33)32-26(21-6-4-3-5-7-21)18-25(30-32)20-8-12-23(29)13-9-20/h3-15,26H,16-19H2,1-2H3/t26-/m0/s1.
What are the key properties of N-[2-[(3S)-5-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-methoxyethyl)benzamide?
N-[2-[(3S)-5-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-methoxyethyl)benzamide has a molecular weight of 489.55 g/mol, XLogP of 4.30, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-5-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 93130080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).