2-[(2S,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide

C33H37ClF2N2O5 — CID 156855584

IUPAC2-[(2S,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide
SMILESC[C@H](O)COc1ccc(C(N)=O)c(-c2c(Cl)c(F)cc3c2[C@H](C)[C@@](CNC2CCC(C)(O)CC2)(c2ccccc2)O3)c1F
InChIInChI=1S/C33H37ClF2N2O5/c1-18(39)16-42-24-10-9-22(31(37)40)27(30(24)36)28-26-19(2)33(20-7-5-4-6-8-20,43-25(26)15-23(35)29(28)34)17-38-21-11-13-32(3,41)14-12-21/h4-10,15,18-19,21,38-39,41H,11-14,16-17H2,1-3H3,(H2,37,40)/t18-,19-,21?,32?,33-/m0/s1
InChIKeyCVBOSVNZASLNIM-ZRKKRKLBSA-N
MW615.12 g/mol
LogP5.82
Rot. Bonds9

About 2-[(2S,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide

2-[(2S,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide (PubChem CID 156855584) has the molecular formula C33H37ClF2N2O5 and a molecular weight of 615.12 g/mol. Its IUPAC name is 2-[(2S,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide.

Molecular Properties

Compound Name2-[(2S,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide
PubChem CID156855584
Molecular FormulaC33H37ClF2N2O5
Molecular Weight615.12 g/mol
Exact Mass614.24
IUPAC Name2-[(2S,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide
SMILESC[C@H](O)COc1ccc(C(N)=O)c(-c2c(Cl)c(F)cc3c2[C@H](C)[C@@](CNC2CCC(C)(O)CC2)(c2ccccc2)O3)c1F
InChIInChI=1S/C33H37ClF2N2O5/c1-18(39)16-42-24-10-9-22(31(37)40)27(30(24)36)28-26-19(2)33(20-7-5-4-6-8-20,43-25(26)15-23(35)29(28)34)17-38-21-11-13-32(3,41)14-12-21/h4-10,15,18-19,21,38-39,41H,11-14,16-17H2,1-3H3,(H2,37,40)/t18-,19-,21?,32?,33-/m0/s1
InChIKeyCVBOSVNZASLNIM-ZRKKRKLBSA-N
XLogP5.82
TPSA114.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.12
LogP ≤ 55.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide?
The IUPAC name of 2-[(2S,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide (CID 156855584) is 2-[(2S,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide.
What is the SMILES notation for 2-[(2S,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide?
The canonical SMILES for 2-[(2S,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide is C[C@H](O)COc1ccc(C(N)=O)c(-c2c(Cl)c(F)cc3c2[C@H](C)[C@@](CNC2CCC(C)(O)CC2)(c2ccccc2)O3)c1F.
What is the InChIKey of 2-[(2S,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide?
The InChIKey is CVBOSVNZASLNIM-ZRKKRKLBSA-N. The full InChI is InChI=1S/C33H37ClF2N2O5/c1-18(39)16-42-24-10-9-22(31(37)40)27(30(24)36)28-26-19(2)33(20-7-5-4-6-8-20,43-25(26)15-23(35)29(28)34)17-38-21-11-13-32(3,41)14-12-21/h4-10,15,18-19,21,38-39,41H,11-14,16-17H2,1-3H3,(H2,37,40)/t18-,19-,21?,32?,33-/m0/s1.
What are the key properties of 2-[(2S,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide?
2-[(2S,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide has a molecular weight of 615.12 g/mol, XLogP of 5.82, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide is sourced from PubChem (CID 156855584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).