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

C22H18BrClF4N2O3 — CID 176619234

IUPAC(1R,3R,5S)-N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C1NC(c2cc(F)ccc2Cl)c2c(NC(=O)[C@H]3C[C@@H](O)C[C@@H](C(F)(F)F)C3)cc(Br)cc21
InChIInChI=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?/m1/s1
InChIKeyBCSYRDYXMCBLCO-GXWLMRRLSA-N
MW549.75 g/mol
LogP5.35
Rot. Bonds3

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

(1R,3R,5S)-N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 176619234) has the molecular formula C22H18BrClF4N2O3 and a molecular weight of 549.75 g/mol. Its IUPAC name is (1R,3R,5S)-N-[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(1R,3R,5S)-N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID176619234
Molecular FormulaC22H18BrClF4N2O3
Molecular Weight549.75 g/mol
Exact Mass548.01
IUPAC Name(1R,3R,5S)-N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C1NC(c2cc(F)ccc2Cl)c2c(NC(=O)[C@H]3C[C@@H](O)C[C@@H](C(F)(F)F)C3)cc(Br)cc21
InChIInChI=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?/m1/s1
InChIKeyBCSYRDYXMCBLCO-GXWLMRRLSA-N
XLogP5.35
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.75
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,5S)-N-[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 (1R,3R,5S)-N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxamide (CID 176619234) is (1R,3R,5S)-N-[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 (1R,3R,5S)-N-[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 (1R,3R,5S)-N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxamide is O=C1NC(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 (1R,3R,5S)-N-[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-GXWLMRRLSA-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?/m1/s1.
What are the key properties of (1R,3R,5S)-N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxamide?
(1R,3R,5S)-N-[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 (1R,3R,5S)-N-[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 176619234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).