2-[(2S)-5-chloro-2-[(cyclohexylamino)methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide

C29H28ClF3N2O3 — CID 156855386

IUPAC2-[(2S)-5-chloro-2-[(cyclohexylamino)methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
SMILESNC(=O)c1ccc(OC(F)F)c(F)c1-c1c(Cl)ccc2c1C[C@@](CNC1CCCCC1)(c1ccccc1)O2
InChIInChI=1S/C29H28ClF3N2O3/c30-21-12-14-22-20(24(21)25-19(27(34)36)11-13-23(26(25)31)37-28(32)33)15-29(38-22,17-7-3-1-4-8-17)16-35-18-9-5-2-6-10-18/h1,3-4,7-8,11-14,18,28,35H,2,5-6,9-10,15-16H2,(H2,34,36)/t29-/m1/s1
InChIKeyCOTWYXKEDPQCDT-GDLZYMKVSA-N
MW545.00 g/mol
LogP6.60
Rot. Bonds8

About 2-[(2S)-5-chloro-2-[(cyclohexylamino)methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide

2-[(2S)-5-chloro-2-[(cyclohexylamino)methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide (PubChem CID 156855386) has the molecular formula C29H28ClF3N2O3 and a molecular weight of 545.00 g/mol. Its IUPAC name is 2-[(2S)-5-chloro-2-[(cyclohexylamino)methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide.

Molecular Properties

Compound Name2-[(2S)-5-chloro-2-[(cyclohexylamino)methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
PubChem CID156855386
Molecular FormulaC29H28ClF3N2O3
Molecular Weight545.00 g/mol
Exact Mass544.17
IUPAC Name2-[(2S)-5-chloro-2-[(cyclohexylamino)methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
SMILESNC(=O)c1ccc(OC(F)F)c(F)c1-c1c(Cl)ccc2c1C[C@@](CNC1CCCCC1)(c1ccccc1)O2
InChIInChI=1S/C29H28ClF3N2O3/c30-21-12-14-22-20(24(21)25-19(27(34)36)11-13-23(26(25)31)37-28(32)33)15-29(38-22,17-7-3-1-4-8-17)16-35-18-9-5-2-6-10-18/h1,3-4,7-8,11-14,18,28,35H,2,5-6,9-10,15-16H2,(H2,34,36)/t29-/m1/s1
InChIKeyCOTWYXKEDPQCDT-GDLZYMKVSA-N
XLogP6.60
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.00
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 156855502
CID 156855502
CID 156855384
CID 156855384
CID 157852210
CID 157852210
CID 160935238
CID 160935238
CID 177929215
CID 177929215
CID 137652756
CID 137652756
CID 172467124
CID 172467124
CID 156855426
CID 156855426
CID 156855439
CID 156855439
CID 156855457
CID 156855457
CID 156855463
CID 156855463
CID 156855475
CID 156855475

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-5-chloro-2-[(cyclohexylamino)methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide?
The IUPAC name of 2-[(2S)-5-chloro-2-[(cyclohexylamino)methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide (CID 156855386) is 2-[(2S)-5-chloro-2-[(cyclohexylamino)methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide.
What is the SMILES notation for 2-[(2S)-5-chloro-2-[(cyclohexylamino)methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide?
The canonical SMILES for 2-[(2S)-5-chloro-2-[(cyclohexylamino)methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide is NC(=O)c1ccc(OC(F)F)c(F)c1-c1c(Cl)ccc2c1C[C@@](CNC1CCCCC1)(c1ccccc1)O2.
What is the InChIKey of 2-[(2S)-5-chloro-2-[(cyclohexylamino)methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide?
The InChIKey is COTWYXKEDPQCDT-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H28ClF3N2O3/c30-21-12-14-22-20(24(21)25-19(27(34)36)11-13-23(26(25)31)37-28(32)33)15-29(38-22,17-7-3-1-4-8-17)16-35-18-9-5-2-6-10-18/h1,3-4,7-8,11-14,18,28,35H,2,5-6,9-10,15-16H2,(H2,34,36)/t29-/m1/s1.
What are the key properties of 2-[(2S)-5-chloro-2-[(cyclohexylamino)methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide?
2-[(2S)-5-chloro-2-[(cyclohexylamino)methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide has a molecular weight of 545.00 g/mol, XLogP of 6.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-5-chloro-2-[(cyclohexylamino)methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide is sourced from PubChem (CID 156855386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).