N-[(3S,4R)-1-ethylsulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide

C20H21F3N2O3S — CID 90406340

IUPACN-[(3S,4R)-1-ethylsulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
SMILESCCS(=O)(=O)N1C[C@@H](NC(=O)c2ccc(C(F)(F)F)cc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C20H21F3N2O3S/c1-2-29(27,28)25-12-17(14-6-4-3-5-7-14)18(13-25)24-19(26)15-8-10-16(11-9-15)20(21,22)23/h3-11,17-18H,2,12-13H2,1H3,(H,24,26)/t17-,18+/m0/s1
InChIKeyCXLYTRWOTCCDOR-ZWKOTPCHSA-N
MW426.46 g/mol
LogP3.25
Rot. Bonds5

About N-[(3S,4R)-1-ethylsulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide

N-[(3S,4R)-1-ethylsulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide (PubChem CID 90406340) has the molecular formula C20H21F3N2O3S and a molecular weight of 426.46 g/mol. Its IUPAC name is N-[(3S,4R)-1-ethylsulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-ethylsulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
PubChem CID90406340
Molecular FormulaC20H21F3N2O3S
Molecular Weight426.46 g/mol
Exact Mass426.12
IUPAC NameN-[(3S,4R)-1-ethylsulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
SMILESCCS(=O)(=O)N1C[C@@H](NC(=O)c2ccc(C(F)(F)F)cc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C20H21F3N2O3S/c1-2-29(27,28)25-12-17(14-6-4-3-5-7-14)18(13-25)24-19(26)15-8-10-16(11-9-15)20(21,22)23/h3-11,17-18H,2,12-13H2,1H3,(H,24,26)/t17-,18+/m0/s1
InChIKeyCXLYTRWOTCCDOR-ZWKOTPCHSA-N
XLogP3.25
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-ethylsulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(3S,4R)-1-ethylsulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide (CID 90406340) is N-[(3S,4R)-1-ethylsulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3S,4R)-1-ethylsulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3S,4R)-1-ethylsulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide is CCS(=O)(=O)N1C[C@@H](NC(=O)c2ccc(C(F)(F)F)cc2)[C@H](c2ccccc2)C1.
What is the InChIKey of N-[(3S,4R)-1-ethylsulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is CXLYTRWOTCCDOR-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H21F3N2O3S/c1-2-29(27,28)25-12-17(14-6-4-3-5-7-14)18(13-25)24-19(26)15-8-10-16(11-9-15)20(21,22)23/h3-11,17-18H,2,12-13H2,1H3,(H,24,26)/t17-,18+/m0/s1.
What are the key properties of N-[(3S,4R)-1-ethylsulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide?
N-[(3S,4R)-1-ethylsulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 426.46 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-ethylsulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 90406340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).