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

C34H37ClF2N2O5 — CID 156855463

IUPAC2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
SMILESCC1(O)CCC(NC[C@@]2(c3ccccc3)Cc3c(cc(F)c(Cl)c3-c3c(C(N)=O)ccc(OC[C@H]4CCCO4)c3F)O2)CC1
InChIInChI=1S/C34H37ClF2N2O5/c1-33(41)13-11-21(12-14-33)39-19-34(20-6-3-2-4-7-20)17-24-27(44-34)16-25(36)30(35)28(24)29-23(32(38)40)9-10-26(31(29)37)43-18-22-8-5-15-42-22/h2-4,6-7,9-10,16,21-22,39,41H,5,8,11-15,17-19H2,1H3,(H2,38,40)/t21?,22-,33?,34-/m1/s1
InChIKeyAPGVWRIETDWOKI-WOHDDTLKSA-N
MW627.13 g/mol
LogP6.06
Rot. Bonds9

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

2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[[(2R)-oxolan-2-yl]methoxy]benzamide (PubChem CID 156855463) has the molecular formula C34H37ClF2N2O5 and a molecular weight of 627.13 g/mol. Its IUPAC name is 2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[[(2R)-oxolan-2-yl]methoxy]benzamide.

Molecular Properties

Compound Name2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
PubChem CID156855463
Molecular FormulaC34H37ClF2N2O5
Molecular Weight627.13 g/mol
Exact Mass626.24
IUPAC Name2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
SMILESCC1(O)CCC(NC[C@@]2(c3ccccc3)Cc3c(cc(F)c(Cl)c3-c3c(C(N)=O)ccc(OC[C@H]4CCCO4)c3F)O2)CC1
InChIInChI=1S/C34H37ClF2N2O5/c1-33(41)13-11-21(12-14-33)39-19-34(20-6-3-2-4-7-20)17-24-27(44-34)16-25(36)30(35)28(24)29-23(32(38)40)9-10-26(31(29)37)43-18-22-8-5-15-42-22/h2-4,6-7,9-10,16,21-22,39,41H,5,8,11-15,17-19H2,1H3,(H2,38,40)/t21?,22-,33?,34-/m1/s1
InChIKeyAPGVWRIETDWOKI-WOHDDTLKSA-N
XLogP6.06
TPSA103.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.13
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[[(2R)-oxolan-2-yl]methoxy]benzamide with MolForge

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Related Compounds

4-[bis(fluoranyl)methoxy]-2-[(2~{S})-5-chloranyl-6-fluoranyl-2-[[(4-oxidanylcyclohexyl)amino]methyl]-2-phenyl-3~{H}-1-benzofuran-4-yl]-3-fluoranyl-benzamide
CID 156855502
2-[(2S,3S)-5-chloro-6-fluoro-3-methyl-2-(methylaminomethyl)-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
CID 156855384
2-[(2S,3S)-2-(aminomethyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide
CID 160935238
2-[(2S)-5-chloro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
CID 177929215
2-[(2S,3R)-2-(aminomethyl)-5-chloro-6-fluoro-3-(hydroxymethyl)-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
CID 172467124
US12083101, Example 135
CID 156855386
US12083101, Example 113
CID 156855426
US12083101, Example 87
CID 156855439
US12083101, Example 110
CID 156855457
US12083101, Example 27a
CID 156855475
US12083101, Example 57a
CID 156855508
US12083101, Example 58a
CID 156855550

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[[(2R)-oxolan-2-yl]methoxy]benzamide?
The IUPAC name of 2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[[(2R)-oxolan-2-yl]methoxy]benzamide (CID 156855463) is 2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[[(2R)-oxolan-2-yl]methoxy]benzamide.
What is the SMILES notation for 2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[[(2R)-oxolan-2-yl]methoxy]benzamide?
The canonical SMILES for 2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[[(2R)-oxolan-2-yl]methoxy]benzamide is CC1(O)CCC(NC[C@@]2(c3ccccc3)Cc3c(cc(F)c(Cl)c3-c3c(C(N)=O)ccc(OC[C@H]4CCCO4)c3F)O2)CC1.
What is the InChIKey of 2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[[(2R)-oxolan-2-yl]methoxy]benzamide?
The InChIKey is APGVWRIETDWOKI-WOHDDTLKSA-N. The full InChI is InChI=1S/C34H37ClF2N2O5/c1-33(41)13-11-21(12-14-33)39-19-34(20-6-3-2-4-7-20)17-24-27(44-34)16-25(36)30(35)28(24)29-23(32(38)40)9-10-26(31(29)37)43-18-22-8-5-15-42-22/h2-4,6-7,9-10,16,21-22,39,41H,5,8,11-15,17-19H2,1H3,(H2,38,40)/t21?,22-,33?,34-/m1/s1.
What are the key properties of 2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[[(2R)-oxolan-2-yl]methoxy]benzamide?
2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[[(2R)-oxolan-2-yl]methoxy]benzamide has a molecular weight of 627.13 g/mol, XLogP of 6.06, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[[(2R)-oxolan-2-yl]methoxy]benzamide is sourced from PubChem (CID 156855463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).