(2S)-1-[2,4-dichloro-3-[[4-imidazol-1-yl-2-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonyl-N-methylpyrrolidine-2-carboxamide

C26H22Cl2F3N5O4S — CID 138393388

About (2S)-1-[2,4-dichloro-3-[[4-imidazol-1-yl-2-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonyl-N-methylpyrrolidine-2-carboxamide

(2S)-1-[2,4-dichloro-3-[[4-imidazol-1-yl-2-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonyl-N-methylpyrrolidine-2-carboxamide (PubChem CID 138393388) has the molecular formula C26H22Cl2F3N5O4S and a molecular weight of 628.46 g/mol. Its IUPAC name is (2S)-1-[2,4-dichloro-3-[[4-imidazol-1-yl-2-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonyl-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2,4-dichloro-3-[[4-imidazol-1-yl-2-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonyl-N-methylpyrrolidine-2-carboxamide
• PubChem CID: 138393388
• Molecular Formula: C26H22Cl2F3N5O4S
• Molecular Weight: 628.46 g/mol
• Exact Mass: 627.07
• IUPAC Name: (2S)-1-[2,4-dichloro-3-[[4-imidazol-1-yl-2-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonyl-N-methylpyrrolidine-2-carboxamide
• SMILES: CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(COc2cccc3c(-n4ccnc4)cc(C(F)(F)F)nc23)c1Cl
• InChI: InChI=1S/C26H22Cl2F3N5O4S/c1-32-25(37)18-5-3-10-36(18)41(38,39)21-8-7-17(27)16(23(21)28)13-40-20-6-2-4-15-19(35-11-9-33-14-35)12-22(26(29,30)31)34-24(15)20/h2,4,6-9,11-12,14,18H,3,5,10,13H2,1H3,(H,32,37)/t18-/m0/s1
• InChIKey: YPZVBDHGFDAMKP-SFHVURJKSA-N
• XLogP: 5.22
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.46
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2,4-dichloro-3-[[4-imidazol-1-yl-2-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonyl-N-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2,4-dichloro-3-[[4-imidazol-1-yl-2-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonyl-N-methylpyrrolidine-2-carboxamide (CID 138393388) is (2S)-1-[2,4-dichloro-3-[[4-imidazol-1-yl-2-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonyl-N-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2,4-dichloro-3-[[4-imidazol-1-yl-2-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonyl-N-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2,4-dichloro-3-[[4-imidazol-1-yl-2-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonyl-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(COc2cccc3c(-n4ccnc4)cc(C(F)(F)F)nc23)c1Cl.

What is the InChIKey of (2S)-1-[2,4-dichloro-3-[[4-imidazol-1-yl-2-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonyl-N-methylpyrrolidine-2-carboxamide?

The InChIKey is YPZVBDHGFDAMKP-SFHVURJKSA-N. The full InChI is InChI=1S/C26H22Cl2F3N5O4S/c1-32-25(37)18-5-3-10-36(18)41(38,39)21-8-7-17(27)16(23(21)28)13-40-20-6-2-4-15-19(35-11-9-33-14-35)12-22(26(29,30)31)34-24(15)20/h2,4,6-9,11-12,14,18H,3,5,10,13H2,1H3,(H,32,37)/t18-/m0/s1.

What are the key properties of (2S)-1-[2,4-dichloro-3-[[4-imidazol-1-yl-2-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonyl-N-methylpyrrolidine-2-carboxamide?

(2S)-1-[2,4-dichloro-3-[[4-imidazol-1-yl-2-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonyl-N-methylpyrrolidine-2-carboxamide has a molecular weight of 628.46 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2,4-dichloro-3-[[4-imidazol-1-yl-2-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonyl-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 138393388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).