3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide

C23H25Cl2F2N3O4S — CID 508967

IUPAC3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
SMILESCS(=O)(=O)CC[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N[C@@H]1CCN(Cc2ccc(F)c(F)c2)C1
InChIInChI=1S/C23H25Cl2F2N3O4S/c1-35(33,34)9-7-21(29-22(31)15-3-4-17(24)18(25)11-15)23(32)28-16-6-8-30(13-16)12-14-2-5-19(26)20(27)10-14/h2-5,10-11,16,21H,6-9,12-13H2,1H3,(H,28,32)(H,29,31)/t16-,21+/m1/s1
InChIKeyBEWWYFFCWBUGFE-IERDGZPVSA-N
MW548.44 g/mol
LogP3.20
Rot. Bonds9

About 3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide

3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide (PubChem CID 508967) has the molecular formula C23H25Cl2F2N3O4S and a molecular weight of 548.44 g/mol. Its IUPAC name is 3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
PubChem CID508967
Molecular FormulaC23H25Cl2F2N3O4S
Molecular Weight548.44 g/mol
Exact Mass547.09
IUPAC Name3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
SMILESCS(=O)(=O)CC[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N[C@@H]1CCN(Cc2ccc(F)c(F)c2)C1
InChIInChI=1S/C23H25Cl2F2N3O4S/c1-35(33,34)9-7-21(29-22(31)15-3-4-17(24)18(25)11-15)23(32)28-16-6-8-30(13-16)12-14-2-5-19(26)20(27)10-14/h2-5,10-11,16,21H,6-9,12-13H2,1H3,(H,28,32)(H,29,31)/t16-,21+/m1/s1
InChIKeyBEWWYFFCWBUGFE-IERDGZPVSA-N
XLogP3.20
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.44
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide (CID 508967) is 3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide is CS(=O)(=O)CC[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N[C@@H]1CCN(Cc2ccc(F)c(F)c2)C1.
What is the InChIKey of 3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide?
The InChIKey is BEWWYFFCWBUGFE-IERDGZPVSA-N. The full InChI is InChI=1S/C23H25Cl2F2N3O4S/c1-35(33,34)9-7-21(29-22(31)15-3-4-17(24)18(25)11-15)23(32)28-16-6-8-30(13-16)12-14-2-5-19(26)20(27)10-14/h2-5,10-11,16,21H,6-9,12-13H2,1H3,(H,28,32)(H,29,31)/t16-,21+/m1/s1.
What are the key properties of 3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide?
3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide has a molecular weight of 548.44 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 508967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).