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

C30H29ClF4N2O4 — CID 156855839

IUPAC2-[5-chloro-6-fluoro-2-[[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
SMILESCC(C)(O)C1CC(NCC2(c3ccccc3)Cc3c(cc(F)c(Cl)c3-c3c(C(N)=O)ccc(OC(F)F)c3F)O2)C1
InChIInChI=1S/C30H29ClF4N2O4/c1-29(2,39)16-10-17(11-16)37-14-30(15-6-4-3-5-7-15)13-19-22(41-30)12-20(32)25(31)23(19)24-18(27(36)38)8-9-21(26(24)33)40-28(34)35/h3-9,12,16-17,28,37,39H,10-11,13-14H2,1-2H3,(H2,36,38)
InChIKeyNXIZSDCFNHULGG-UHFFFAOYSA-N
MW593.02 g/mol
LogP5.95
Rot. Bonds9

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

2-[5-chloro-6-fluoro-2-[[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide (PubChem CID 156855839) has the molecular formula C30H29ClF4N2O4 and a molecular weight of 593.02 g/mol. Its IUPAC name is 2-[5-chloro-6-fluoro-2-[[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide.

Molecular Properties

Compound Name2-[5-chloro-6-fluoro-2-[[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
PubChem CID156855839
Molecular FormulaC30H29ClF4N2O4
Molecular Weight593.02 g/mol
Exact Mass592.18
IUPAC Name2-[5-chloro-6-fluoro-2-[[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
SMILESCC(C)(O)C1CC(NCC2(c3ccccc3)Cc3c(cc(F)c(Cl)c3-c3c(C(N)=O)ccc(OC(F)F)c3F)O2)C1
InChIInChI=1S/C30H29ClF4N2O4/c1-29(2,39)16-10-17(11-16)37-14-30(15-6-4-3-5-7-15)13-19-22(41-30)12-20(32)25(31)23(19)24-18(27(36)38)8-9-21(26(24)33)40-28(34)35/h3-9,12,16-17,28,37,39H,10-11,13-14H2,1-2H3,(H2,36,38)
InChIKeyNXIZSDCFNHULGG-UHFFFAOYSA-N
XLogP5.95
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.02
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-6-fluoro-2-[[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide?
The IUPAC name of 2-[5-chloro-6-fluoro-2-[[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide (CID 156855839) is 2-[5-chloro-6-fluoro-2-[[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide.
What is the SMILES notation for 2-[5-chloro-6-fluoro-2-[[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide?
The canonical SMILES for 2-[5-chloro-6-fluoro-2-[[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide is CC(C)(O)C1CC(NCC2(c3ccccc3)Cc3c(cc(F)c(Cl)c3-c3c(C(N)=O)ccc(OC(F)F)c3F)O2)C1.
What is the InChIKey of 2-[5-chloro-6-fluoro-2-[[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide?
The InChIKey is NXIZSDCFNHULGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF4N2O4/c1-29(2,39)16-10-17(11-16)37-14-30(15-6-4-3-5-7-15)13-19-22(41-30)12-20(32)25(31)23(19)24-18(27(36)38)8-9-21(26(24)33)40-28(34)35/h3-9,12,16-17,28,37,39H,10-11,13-14H2,1-2H3,(H2,36,38).
What are the key properties of 2-[5-chloro-6-fluoro-2-[[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide?
2-[5-chloro-6-fluoro-2-[[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide has a molecular weight of 593.02 g/mol, XLogP of 5.95, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-6-fluoro-2-[[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide is sourced from PubChem (CID 156855839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).