N-[2-[(3S)-3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide

C25H20F3N3O2 — CID 93133000

IUPACN-[2-[(3S)-3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide
SMILESCN(CC(=O)N1N=C(c2ccccc2F)C[C@H]1c1ccccc1F)C(=O)c1ccccc1F
InChIInChI=1S/C25H20F3N3O2/c1-30(25(33)18-10-4-7-13-21(18)28)15-24(32)31-23(17-9-3-6-12-20(17)27)14-22(29-31)16-8-2-5-11-19(16)26/h2-13,23H,14-15H2,1H3/t23-/m0/s1
InChIKeyKGQGAVJXYVPVET-QHCPKHFHSA-N
MW451.45 g/mol
LogP4.55
Rot. Bonds5

About N-[2-[(3S)-3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide

N-[2-[(3S)-3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide (PubChem CID 93133000) has the molecular formula C25H20F3N3O2 and a molecular weight of 451.45 g/mol. Its IUPAC name is N-[2-[(3S)-3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-[(3S)-3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide
PubChem CID93133000
Molecular FormulaC25H20F3N3O2
Molecular Weight451.45 g/mol
Exact Mass451.15
IUPAC NameN-[2-[(3S)-3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide
SMILESCN(CC(=O)N1N=C(c2ccccc2F)C[C@H]1c1ccccc1F)C(=O)c1ccccc1F
InChIInChI=1S/C25H20F3N3O2/c1-30(25(33)18-10-4-7-13-21(18)28)15-24(32)31-23(17-9-3-6-12-20(17)27)14-22(29-31)16-8-2-5-11-19(16)26/h2-13,23H,14-15H2,1H3/t23-/m0/s1
InChIKeyKGQGAVJXYVPVET-QHCPKHFHSA-N
XLogP4.55
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-N-[2-[5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide
CID 83283430
N-[2-[3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclopropanecarboxamide
CID 83283443
N-[2-[(3S)-3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylpropanamide
CID 93132994
N-[2-[(3R)-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-methylbenzamide
CID 93132671
N-[2-[(3S)-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylfuran-2-carboxamide
CID 93132660
N-[2-[(3S)-5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 93133110
N-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide
CID 93132314
N-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide
CID 93132575
N-[2-[(3S)-5-(2-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclopropanecarboxamide
CID 93130860
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-[(3S)-5-(2,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 93132604
1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-methylurea
CID 93134075

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide?
The IUPAC name of N-[2-[(3S)-3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide (CID 93133000) is N-[2-[(3S)-3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for N-[2-[(3S)-3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for N-[2-[(3S)-3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide is CN(CC(=O)N1N=C(c2ccccc2F)C[C@H]1c1ccccc1F)C(=O)c1ccccc1F.
What is the InChIKey of N-[2-[(3S)-3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide?
The InChIKey is KGQGAVJXYVPVET-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H20F3N3O2/c1-30(25(33)18-10-4-7-13-21(18)28)15-24(32)31-23(17-9-3-6-12-20(17)27)14-22(29-31)16-8-2-5-11-19(16)26/h2-13,23H,14-15H2,1H3/t23-/m0/s1.
What are the key properties of N-[2-[(3S)-3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide?
N-[2-[(3S)-3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide has a molecular weight of 451.45 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 93133000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).