methyl N-[4-[5-chloro-2-[(2S,4R)-4-(1-methylsulfonylpiperidin-4-yl)-1-[(4-sulfanylphenyl)methyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)

C32H36ClF6N5O8S2 — CID 159139486

About methyl N-[4-[5-chloro-2-[(2S,4R)-4-(1-methylsulfonylpiperidin-4-yl)-1-[(4-sulfanylphenyl)methyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)

methyl N-[4-[5-chloro-2-[(2S,4R)-4-(1-methylsulfonylpiperidin-4-yl)-1-[(4-sulfanylphenyl)methyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 159139486) has the molecular formula C32H36ClF6N5O8S2 and a molecular weight of 832.24 g/mol. Its IUPAC name is methyl N-[4-[5-chloro-2-[(2S,4R)-4-(1-methylsulfonylpiperidin-4-yl)-1-[(4-sulfanylphenyl)methyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: methyl N-[4-[5-chloro-2-[(2S,4R)-4-(1-methylsulfonylpiperidin-4-yl)-1-[(4-sulfanylphenyl)methyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159139486
• Molecular Formula: C32H36ClF6N5O8S2
• Molecular Weight: 832.24 g/mol
• Exact Mass: 831.16
• IUPAC Name: methyl N-[4-[5-chloro-2-[(2S,4R)-4-(1-methylsulfonylpiperidin-4-yl)-1-[(4-sulfanylphenyl)methyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)
• SMILES: COC(=O)Nc1ccc(-c2nc([C@@H]3C[C@H](C4CCN(S(C)(=O)=O)CC4)CN3Cc3ccc(S)cc3)[nH]c2Cl)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H34ClN5O4S2.2C2HF3O2/c1-38-28(35)30-22-7-5-20(6-8-22)25-26(29)32-27(31-25)24-15-21(19-11-13-34(14-12-19)40(2,36)37)17-33(24)16-18-3-9-23(39)10-4-18;2*3-2(4,5)1(6)7/h3-10,19,21,24,39H,11-17H2,1-2H3,(H,30,35)(H,31,32);2*(H,6,7)/t21-,24-;;/m0../s1
• InChIKey: PBZZWHLVVKACED-XQXCFHDDSA-N
• XLogP: 6.70
• TPSA: 182.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.24
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[5-chloro-2-[(2S,4R)-4-(1-methylsulfonylpiperidin-4-yl)-1-[(4-sulfanylphenyl)methyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of methyl N-[4-[5-chloro-2-[(2S,4R)-4-(1-methylsulfonylpiperidin-4-yl)-1-[(4-sulfanylphenyl)methyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate;bis(2,2,2-trifluoroacetic acid) (CID 159139486) is methyl N-[4-[5-chloro-2-[(2S,4R)-4-(1-methylsulfonylpiperidin-4-yl)-1-[(4-sulfanylphenyl)methyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for methyl N-[4-[5-chloro-2-[(2S,4R)-4-(1-methylsulfonylpiperidin-4-yl)-1-[(4-sulfanylphenyl)methyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for methyl N-[4-[5-chloro-2-[(2S,4R)-4-(1-methylsulfonylpiperidin-4-yl)-1-[(4-sulfanylphenyl)methyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate;bis(2,2,2-trifluoroacetic acid) is COC(=O)Nc1ccc(-c2nc([C@@H]3C[C@H](C4CCN(S(C)(=O)=O)CC4)CN3Cc3ccc(S)cc3)[nH]c2Cl)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of methyl N-[4-[5-chloro-2-[(2S,4R)-4-(1-methylsulfonylpiperidin-4-yl)-1-[(4-sulfanylphenyl)methyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is PBZZWHLVVKACED-XQXCFHDDSA-N. The full InChI is InChI=1S/C28H34ClN5O4S2.2C2HF3O2/c1-38-28(35)30-22-7-5-20(6-8-22)25-26(29)32-27(31-25)24-15-21(19-11-13-34(14-12-19)40(2,36)37)17-33(24)16-18-3-9-23(39)10-4-18;2*3-2(4,5)1(6)7/h3-10,19,21,24,39H,11-17H2,1-2H3,(H,30,35)(H,31,32);2*(H,6,7)/t21-,24-;;/m0../s1.

What are the key properties of methyl N-[4-[5-chloro-2-[(2S,4R)-4-(1-methylsulfonylpiperidin-4-yl)-1-[(4-sulfanylphenyl)methyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)?

methyl N-[4-[5-chloro-2-[(2S,4R)-4-(1-methylsulfonylpiperidin-4-yl)-1-[(4-sulfanylphenyl)methyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 832.24 g/mol, XLogP of 6.70, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[5-chloro-2-[(2S,4R)-4-(1-methylsulfonylpiperidin-4-yl)-1-[(4-sulfanylphenyl)methyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159139486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).