N-[(3R,4S)-4-phenyl-1-propylsulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide

C21H23F3N2O3S — CID 86298077

IUPACN-[(3R,4S)-4-phenyl-1-propylsulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
SMILESCCCS(=O)(=O)N1C[C@H](NC(=O)c2ccc(C(F)(F)F)cc2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C21H23F3N2O3S/c1-2-12-30(28,29)26-13-18(15-6-4-3-5-7-15)19(14-26)25-20(27)16-8-10-17(11-9-16)21(22,23)24/h3-11,18-19H,2,12-14H2,1H3,(H,25,27)/t18-,19+/m1/s1
InChIKeyKRTPKGXNIUUEJM-MOPGFXCFSA-N
MW440.49 g/mol
LogP3.64
Rot. Bonds6

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

N-[(3R,4S)-4-phenyl-1-propylsulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide (PubChem CID 86298077) has the molecular formula C21H23F3N2O3S and a molecular weight of 440.49 g/mol. Its IUPAC name is N-[(3R,4S)-4-phenyl-1-propylsulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-phenyl-1-propylsulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
PubChem CID86298077
Molecular FormulaC21H23F3N2O3S
Molecular Weight440.49 g/mol
Exact Mass440.14
IUPAC NameN-[(3R,4S)-4-phenyl-1-propylsulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
SMILESCCCS(=O)(=O)N1C[C@H](NC(=O)c2ccc(C(F)(F)F)cc2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C21H23F3N2O3S/c1-2-12-30(28,29)26-13-18(15-6-4-3-5-7-15)19(14-26)25-20(27)16-8-10-17(11-9-16)21(22,23)24/h3-11,18-19H,2,12-14H2,1H3,(H,25,27)/t18-,19+/m1/s1
InChIKeyKRTPKGXNIUUEJM-MOPGFXCFSA-N
XLogP3.64
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-phenyl-1-propylsulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(3R,4S)-4-phenyl-1-propylsulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide (CID 86298077) is N-[(3R,4S)-4-phenyl-1-propylsulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3R,4S)-4-phenyl-1-propylsulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3R,4S)-4-phenyl-1-propylsulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide is CCCS(=O)(=O)N1C[C@H](NC(=O)c2ccc(C(F)(F)F)cc2)[C@@H](c2ccccc2)C1.
What is the InChIKey of N-[(3R,4S)-4-phenyl-1-propylsulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is KRTPKGXNIUUEJM-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H23F3N2O3S/c1-2-12-30(28,29)26-13-18(15-6-4-3-5-7-15)19(14-26)25-20(27)16-8-10-17(11-9-16)21(22,23)24/h3-11,18-19H,2,12-14H2,1H3,(H,25,27)/t18-,19+/m1/s1.
What are the key properties of N-[(3R,4S)-4-phenyl-1-propylsulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide?
N-[(3R,4S)-4-phenyl-1-propylsulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 440.49 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-phenyl-1-propylsulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 86298077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).