2-[(2S)-5-chloro-2-[[[4-(dimethylcarbamoyl)cyclohexyl]amino]methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide

C32H32ClF4N3O4 — CID 156855550

IUPAC2-[(2S)-5-chloro-2-[[[4-(dimethylcarbamoyl)cyclohexyl]amino]methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
SMILESCN(C)C(=O)C1CCC(NC[C@@]2(c3ccccc3)Cc3c(cc(F)c(Cl)c3-c3c(C(N)=O)ccc(OC(F)F)c3F)O2)CC1
InChIInChI=1S/C32H32ClF4N3O4/c1-40(2)30(42)17-8-10-19(11-9-17)39-16-32(18-6-4-3-5-7-18)15-21-24(44-32)14-22(34)27(33)25(21)26-20(29(38)41)12-13-23(28(26)35)43-31(36)37/h3-7,12-14,17,19,31,39H,8-11,15-16H2,1-2H3,(H2,38,41)/t17?,19?,32-/m1/s1
InChIKeyZZMBTOQOGADSQI-WLJSRLNJSA-N
MW634.07 g/mol
LogP6.05
Rot. Bonds9

About 2-[(2S)-5-chloro-2-[[[4-(dimethylcarbamoyl)cyclohexyl]amino]methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide

2-[(2S)-5-chloro-2-[[[4-(dimethylcarbamoyl)cyclohexyl]amino]methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide (PubChem CID 156855550) has the molecular formula C32H32ClF4N3O4 and a molecular weight of 634.07 g/mol. Its IUPAC name is 2-[(2S)-5-chloro-2-[[[4-(dimethylcarbamoyl)cyclohexyl]amino]methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide.

Molecular Properties

Compound Name2-[(2S)-5-chloro-2-[[[4-(dimethylcarbamoyl)cyclohexyl]amino]methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
PubChem CID156855550
Molecular FormulaC32H32ClF4N3O4
Molecular Weight634.07 g/mol
Exact Mass633.20
IUPAC Name2-[(2S)-5-chloro-2-[[[4-(dimethylcarbamoyl)cyclohexyl]amino]methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
SMILESCN(C)C(=O)C1CCC(NC[C@@]2(c3ccccc3)Cc3c(cc(F)c(Cl)c3-c3c(C(N)=O)ccc(OC(F)F)c3F)O2)CC1
InChIInChI=1S/C32H32ClF4N3O4/c1-40(2)30(42)17-8-10-19(11-9-17)39-16-32(18-6-4-3-5-7-18)15-21-24(44-32)14-22(34)27(33)25(21)26-20(29(38)41)12-13-23(28(26)35)43-31(36)37/h3-7,12-14,17,19,31,39H,8-11,15-16H2,1-2H3,(H2,38,41)/t17?,19?,32-/m1/s1
InChIKeyZZMBTOQOGADSQI-WLJSRLNJSA-N
XLogP6.05
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.07
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(2S)-5-chloro-2-[[[4-(dimethylcarbamoyl)cyclohexyl]amino]methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide 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 110
CID 156855457
US12083101, Example 67a
CID 156855463
US12083101, Example 27a
CID 156855475
US12083101, Example 57a
CID 156855508
US12083101, Example 114a
CID 156855584

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-5-chloro-2-[[[4-(dimethylcarbamoyl)cyclohexyl]amino]methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide?
The IUPAC name of 2-[(2S)-5-chloro-2-[[[4-(dimethylcarbamoyl)cyclohexyl]amino]methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide (CID 156855550) is 2-[(2S)-5-chloro-2-[[[4-(dimethylcarbamoyl)cyclohexyl]amino]methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide.
What is the SMILES notation for 2-[(2S)-5-chloro-2-[[[4-(dimethylcarbamoyl)cyclohexyl]amino]methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide?
The canonical SMILES for 2-[(2S)-5-chloro-2-[[[4-(dimethylcarbamoyl)cyclohexyl]amino]methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide is CN(C)C(=O)C1CCC(NC[C@@]2(c3ccccc3)Cc3c(cc(F)c(Cl)c3-c3c(C(N)=O)ccc(OC(F)F)c3F)O2)CC1.
What is the InChIKey of 2-[(2S)-5-chloro-2-[[[4-(dimethylcarbamoyl)cyclohexyl]amino]methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide?
The InChIKey is ZZMBTOQOGADSQI-WLJSRLNJSA-N. The full InChI is InChI=1S/C32H32ClF4N3O4/c1-40(2)30(42)17-8-10-19(11-9-17)39-16-32(18-6-4-3-5-7-18)15-21-24(44-32)14-22(34)27(33)25(21)26-20(29(38)41)12-13-23(28(26)35)43-31(36)37/h3-7,12-14,17,19,31,39H,8-11,15-16H2,1-2H3,(H2,38,41)/t17?,19?,32-/m1/s1.
What are the key properties of 2-[(2S)-5-chloro-2-[[[4-(dimethylcarbamoyl)cyclohexyl]amino]methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide?
2-[(2S)-5-chloro-2-[[[4-(dimethylcarbamoyl)cyclohexyl]amino]methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide has a molecular weight of 634.07 g/mol, XLogP of 6.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-5-chloro-2-[[[4-(dimethylcarbamoyl)cyclohexyl]amino]methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide is sourced from PubChem (CID 156855550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).