(1S,3S,5R)-N-[(3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxamide

C22H18BrClF4N2O3 — CID 176620190

About (1S,3S,5R)-N-[(3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxamide

(1S,3S,5R)-N-[(3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 176620190) has the molecular formula C22H18BrClF4N2O3 and a molecular weight of 549.75 g/mol. Its IUPAC name is (1S,3S,5R)-N-[(3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: (1S,3S,5R)-N-[(3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxamide
• PubChem CID: 176620190
• Molecular Formula: C22H18BrClF4N2O3
• Molecular Weight: 549.75 g/mol
• Exact Mass: 548.01
• IUPAC Name: (1S,3S,5R)-N-[(3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxamide
• SMILES: O=C1N[C@@H](c2cc(F)ccc2Cl)c2c(NC(=O)[C@@H]3C[C@H](O)C[C@H](C(F)(F)F)C3)cc(Br)cc21
• InChI: InChI=1S/C22H18BrClF4N2O3/c23-11-6-15-18(19(30-21(15)33)14-8-12(25)1-2-16(14)24)17(7-11)29-20(32)9-3-10(22(26,27)28)5-13(31)4-9/h1-2,6-10,13,19,31H,3-5H2,(H,29,32)(H,30,33)/t9-,10+,13-,19-/m0/s1
• InChIKey: BCSYRDYXMCBLCO-ZNLODYNGSA-N
• XLogP: 5.35
• TPSA: 78.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.75
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5R)-N-[(3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxamide?

The IUPAC name of (1S,3S,5R)-N-[(3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxamide (CID 176620190) is (1S,3S,5R)-N-[(3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxamide.

What is the SMILES notation for (1S,3S,5R)-N-[(3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxamide?

The canonical SMILES for (1S,3S,5R)-N-[(3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxamide is O=C1N[C@@H](c2cc(F)ccc2Cl)c2c(NC(=O)[C@@H]3C[C@H](O)C[C@H](C(F)(F)F)C3)cc(Br)cc21.

What is the InChIKey of (1S,3S,5R)-N-[(3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxamide?

The InChIKey is BCSYRDYXMCBLCO-ZNLODYNGSA-N. The full InChI is InChI=1S/C22H18BrClF4N2O3/c23-11-6-15-18(19(30-21(15)33)14-8-12(25)1-2-16(14)24)17(7-11)29-20(32)9-3-10(22(26,27)28)5-13(31)4-9/h1-2,6-10,13,19,31H,3-5H2,(H,29,32)(H,30,33)/t9-,10+,13-,19-/m0/s1.

What are the key properties of (1S,3S,5R)-N-[(3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxamide?

(1S,3S,5R)-N-[(3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 549.75 g/mol, XLogP of 5.35, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,5R)-N-[(3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 176620190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).