3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-(4-methylsulfonylphenyl)-4-[2-(trifluoromethoxy)phenyl]benzamide

C26H24F4N2O4S — CID 71715668

IUPAC3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-(4-methylsulfonylphenyl)-4-[2-(trifluoromethoxy)phenyl]benzamide
SMILESCS(=O)(=O)c1ccc(NC(=O)c2ccc(-c3ccccc3OC(F)(F)F)c(CN3CC[C@H](F)C3)c2)cc1
InChIInChI=1S/C26H24F4N2O4S/c1-37(34,35)21-9-7-20(8-10-21)31-25(33)17-6-11-22(18(14-17)15-32-13-12-19(27)16-32)23-4-2-3-5-24(23)36-26(28,29)30/h2-11,14,19H,12-13,15-16H2,1H3,(H,31,33)/t19-/m0/s1
InChIKeyZHTWGHCSMRCSFY-IBGZPJMESA-N
MW536.55 g/mol
LogP5.45
Rot. Bonds7

About 3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-(4-methylsulfonylphenyl)-4-[2-(trifluoromethoxy)phenyl]benzamide

3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-(4-methylsulfonylphenyl)-4-[2-(trifluoromethoxy)phenyl]benzamide (PubChem CID 71715668) has the molecular formula C26H24F4N2O4S and a molecular weight of 536.55 g/mol. Its IUPAC name is 3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-(4-methylsulfonylphenyl)-4-[2-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-(4-methylsulfonylphenyl)-4-[2-(trifluoromethoxy)phenyl]benzamide
PubChem CID71715668
Molecular FormulaC26H24F4N2O4S
Molecular Weight536.55 g/mol
Exact Mass536.14
IUPAC Name3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-(4-methylsulfonylphenyl)-4-[2-(trifluoromethoxy)phenyl]benzamide
SMILESCS(=O)(=O)c1ccc(NC(=O)c2ccc(-c3ccccc3OC(F)(F)F)c(CN3CC[C@H](F)C3)c2)cc1
InChIInChI=1S/C26H24F4N2O4S/c1-37(34,35)21-9-7-20(8-10-21)31-25(33)17-6-11-22(18(14-17)15-32-13-12-19(27)16-32)23-4-2-3-5-24(23)36-26(28,29)30/h2-11,14,19H,12-13,15-16H2,1H3,(H,31,33)/t19-/m0/s1
InChIKeyZHTWGHCSMRCSFY-IBGZPJMESA-N
XLogP5.45
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.55
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methylsulfonylphenyl)-3-[(2,2,2-trifluoroethylamino)methyl]-4-[2-(trifluoromethoxy)phenyl]benzamide
CID 56836621
N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[[2-[5-methyl-3-(methylamino)azepan-1-yl]acetyl]amino]-4-(trifluoromethoxy)benzamide
CID 129274759
N-[3-chloro-5-cyano-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-(4-methylsulfonylphenyl)acetamide
CID 71284000
4-[5-(cyclopropanecarbonylamino)-2-(trifluoromethoxy)phenyl]-N-[4-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide
CID 57339445
1-[1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]ethanamine
CID 103975773
5-(dimethylsulfamoyl)-2-[2-(trifluoromethoxy)phenyl]benzoic acid
CID 16768581
4-methylsulfonyl-N-(4-phenylphenyl)benzamide
CID 7998967
N-[4-[4-chloro-2-(trifluoromethoxy)phenyl]-3-methylphenyl]-2-(4-methylsulfonylphenyl)acetamide
CID 71289939
3-(cyclohexanecarbonylamino)-4-[2-(trifluoromethoxy)phenyl]benzoic acid
CID 69111521
1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-(5-methylsulfonyl-2-pyridinyl)urea
CID 138584039
4-(cyclopropylsulfamoyl)-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 35203522
3-methoxy-N-(4-methylsulfonylphenyl)benzamide
CID 4786053

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-(4-methylsulfonylphenyl)-4-[2-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-(4-methylsulfonylphenyl)-4-[2-(trifluoromethoxy)phenyl]benzamide (CID 71715668) is 3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-(4-methylsulfonylphenyl)-4-[2-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-(4-methylsulfonylphenyl)-4-[2-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-(4-methylsulfonylphenyl)-4-[2-(trifluoromethoxy)phenyl]benzamide is CS(=O)(=O)c1ccc(NC(=O)c2ccc(-c3ccccc3OC(F)(F)F)c(CN3CC[C@H](F)C3)c2)cc1.
What is the InChIKey of 3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-(4-methylsulfonylphenyl)-4-[2-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is ZHTWGHCSMRCSFY-IBGZPJMESA-N. The full InChI is InChI=1S/C26H24F4N2O4S/c1-37(34,35)21-9-7-20(8-10-21)31-25(33)17-6-11-22(18(14-17)15-32-13-12-19(27)16-32)23-4-2-3-5-24(23)36-26(28,29)30/h2-11,14,19H,12-13,15-16H2,1H3,(H,31,33)/t19-/m0/s1.
What are the key properties of 3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-(4-methylsulfonylphenyl)-4-[2-(trifluoromethoxy)phenyl]benzamide?
3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-(4-methylsulfonylphenyl)-4-[2-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 536.55 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-(4-methylsulfonylphenyl)-4-[2-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 71715668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).