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

C29H25ClF6N2O4 — CID 156855651

IUPAC2-[(2S)-5-chloro-2-[[[3-(difluoromethoxymethyl)cyclobutyl]amino]methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
SMILESNC(=O)c1ccc(OC(F)F)c(F)c1-c1c(Cl)c(F)cc2c1C[C@@](CNC1CC(COC(F)F)C1)(c1ccccc1)O2
InChIInChI=1S/C29H25ClF6N2O4/c30-24-19(31)10-21-18(22(24)23-17(26(37)39)6-7-20(25(23)32)41-28(35)36)11-29(42-21,15-4-2-1-3-5-15)13-38-16-8-14(9-16)12-40-27(33)34/h1-7,10,14,16,27-28,38H,8-9,11-13H2,(H2,37,39)/t14?,16?,29-/m1/s1
InChIKeyYMYMSKVAGSXMGH-DHAWJNHTSA-N
MW614.97 g/mol
LogP6.42
Rot. Bonds11

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

2-[(2S)-5-chloro-2-[[[3-(difluoromethoxymethyl)cyclobutyl]amino]methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide (PubChem CID 156855651) has the molecular formula C29H25ClF6N2O4 and a molecular weight of 614.97 g/mol. Its IUPAC name is 2-[(2S)-5-chloro-2-[[[3-(difluoromethoxymethyl)cyclobutyl]amino]methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide.

Molecular Properties

Compound Name2-[(2S)-5-chloro-2-[[[3-(difluoromethoxymethyl)cyclobutyl]amino]methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
PubChem CID156855651
Molecular FormulaC29H25ClF6N2O4
Molecular Weight614.97 g/mol
Exact Mass614.14
IUPAC Name2-[(2S)-5-chloro-2-[[[3-(difluoromethoxymethyl)cyclobutyl]amino]methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
SMILESNC(=O)c1ccc(OC(F)F)c(F)c1-c1c(Cl)c(F)cc2c1C[C@@](CNC1CC(COC(F)F)C1)(c1ccccc1)O2
InChIInChI=1S/C29H25ClF6N2O4/c30-24-19(31)10-21-18(22(24)23-17(26(37)39)6-7-20(25(23)32)41-28(35)36)11-29(42-21,15-4-2-1-3-5-15)13-38-16-8-14(9-16)12-40-27(33)34/h1-7,10,14,16,27-28,38H,8-9,11-13H2,(H2,37,39)/t14?,16?,29-/m1/s1
InChIKeyYMYMSKVAGSXMGH-DHAWJNHTSA-N
XLogP6.42
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.97
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-5-chloro-2-[[[3-(difluoromethoxymethyl)cyclobutyl]amino]methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide?
The IUPAC name of 2-[(2S)-5-chloro-2-[[[3-(difluoromethoxymethyl)cyclobutyl]amino]methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide (CID 156855651) is 2-[(2S)-5-chloro-2-[[[3-(difluoromethoxymethyl)cyclobutyl]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-[[[3-(difluoromethoxymethyl)cyclobutyl]amino]methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide?
The canonical SMILES for 2-[(2S)-5-chloro-2-[[[3-(difluoromethoxymethyl)cyclobutyl]amino]methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide is NC(=O)c1ccc(OC(F)F)c(F)c1-c1c(Cl)c(F)cc2c1C[C@@](CNC1CC(COC(F)F)C1)(c1ccccc1)O2.
What is the InChIKey of 2-[(2S)-5-chloro-2-[[[3-(difluoromethoxymethyl)cyclobutyl]amino]methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide?
The InChIKey is YMYMSKVAGSXMGH-DHAWJNHTSA-N. The full InChI is InChI=1S/C29H25ClF6N2O4/c30-24-19(31)10-21-18(22(24)23-17(26(37)39)6-7-20(25(23)32)41-28(35)36)11-29(42-21,15-4-2-1-3-5-15)13-38-16-8-14(9-16)12-40-27(33)34/h1-7,10,14,16,27-28,38H,8-9,11-13H2,(H2,37,39)/t14?,16?,29-/m1/s1.
What are the key properties of 2-[(2S)-5-chloro-2-[[[3-(difluoromethoxymethyl)cyclobutyl]amino]methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide?
2-[(2S)-5-chloro-2-[[[3-(difluoromethoxymethyl)cyclobutyl]amino]methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide has a molecular weight of 614.97 g/mol, XLogP of 6.42, 11 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-[[[3-(difluoromethoxymethyl)cyclobutyl]amino]methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide is sourced from PubChem (CID 156855651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).