2-chloro-4-[3-[[1-[(2R)-2-[3-(difluoromethoxy)phenyl]-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]cyclobutyl]oxy-N,N-dimethylbenzamide

C29H32ClF5N2O5 — CID 134427413

IUPAC2-chloro-4-[3-[[1-[(2R)-2-[3-(difluoromethoxy)phenyl]-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]cyclobutyl]oxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(OC2CC(CC3CCN(C(=O)[C@](O)(c4cccc(OC(F)F)c4)C(F)(F)F)CC3)C2)cc1Cl
InChIInChI=1S/C29H32ClF5N2O5/c1-36(2)25(38)23-7-6-21(16-24(23)30)41-22-13-18(14-22)12-17-8-10-37(11-9-17)26(39)28(40,29(33,34)35)19-4-3-5-20(15-19)42-27(31)32/h3-7,15-18,22,27,40H,8-14H2,1-2H3/t18?,22?,28-/m1/s1
InChIKeyOMZVLBHZEILWJP-FAPXUZOOSA-N
MW619.03 g/mol
LogP5.88
Rot. Bonds9

About 2-chloro-4-[3-[[1-[(2R)-2-[3-(difluoromethoxy)phenyl]-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]cyclobutyl]oxy-N,N-dimethylbenzamide

2-chloro-4-[3-[[1-[(2R)-2-[3-(difluoromethoxy)phenyl]-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]cyclobutyl]oxy-N,N-dimethylbenzamide (PubChem CID 134427413) has the molecular formula C29H32ClF5N2O5 and a molecular weight of 619.03 g/mol. Its IUPAC name is 2-chloro-4-[3-[[1-[(2R)-2-[3-(difluoromethoxy)phenyl]-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]cyclobutyl]oxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[3-[[1-[(2R)-2-[3-(difluoromethoxy)phenyl]-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]cyclobutyl]oxy-N,N-dimethylbenzamide
PubChem CID134427413
Molecular FormulaC29H32ClF5N2O5
Molecular Weight619.03 g/mol
Exact Mass618.19
IUPAC Name2-chloro-4-[3-[[1-[(2R)-2-[3-(difluoromethoxy)phenyl]-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]cyclobutyl]oxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(OC2CC(CC3CCN(C(=O)[C@](O)(c4cccc(OC(F)F)c4)C(F)(F)F)CC3)C2)cc1Cl
InChIInChI=1S/C29H32ClF5N2O5/c1-36(2)25(38)23-7-6-21(16-24(23)30)41-22-13-18(14-22)12-17-8-10-37(11-9-17)26(39)28(40,29(33,34)35)19-4-3-5-20(15-19)42-27(31)32/h3-7,15-18,22,27,40H,8-14H2,1-2H3/t18?,22?,28-/m1/s1
InChIKeyOMZVLBHZEILWJP-FAPXUZOOSA-N
XLogP5.88
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.03
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-chloro-4-[3-[[1-[(2R)-2-[3-(difluoromethoxy)phenyl]-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]cyclobutyl]oxy-N,N-dimethylbenzamide with MolForge

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Related Compounds

2-chloro-N,N-dimethyl-4-[3-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]methyl]cyclobutyl]oxybenzamide
CID 134427271
2-chloro-4-[3-[[1-[3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]cyclobutyl]oxy-N,N-dimethylbenzamide
CID 155040057
2-chloro-N,N-dimethyl-4-[4-[[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 155250028
2-chloro-N,N-dimethyl-4-[[3-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]cyclobutyl]amino]benzamide
CID 134442388
4-[2-[(2R)-6-[(2S)-2-amino-2-[3-[3-[(2R)-3-[4-[[3-[3-chloro-4-(dimethylcarbamoyl)phenoxy]cyclobutyl]methyl]piperidin-1-yl]-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]phenyl]phenyl]-3,3,3-trifluoropropanoyl]-6-azaspiro[2.5]octan-2-yl]ethoxy]-2-chloro-N,N-dimethylbenzamide
CID 174066395
2-chloro-N,N-dimethyl-4-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]azetidin-3-yl]methyl]piperidin-1-yl]benzamide
CID 137355166
2-chloro-N,N-dimethyl-4-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 137355291
2-chloro-4-[(2R)-2-fluoro-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]butoxy]-N,N-dimethylbenzamide
CID 155040033
2-chloro-4-[2-fluoro-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]butoxy]-N,N-dimethylbenzamide
CID 155040032
2-chloro-4-[4,4-difluoro-4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide
CID 134427272
2-chloro-N,N-dimethyl-4-[2-methyl-4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]pentoxy]benzamide
CID 134427382
2-chloro-N,N-dimethyl-4-[[1-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]methyl]cyclopropyl]methoxy]benzamide
CID 134427287

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[[1-[(2R)-2-[3-(difluoromethoxy)phenyl]-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]cyclobutyl]oxy-N,N-dimethylbenzamide?
The IUPAC name of 2-chloro-4-[3-[[1-[(2R)-2-[3-(difluoromethoxy)phenyl]-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]cyclobutyl]oxy-N,N-dimethylbenzamide (CID 134427413) is 2-chloro-4-[3-[[1-[(2R)-2-[3-(difluoromethoxy)phenyl]-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]cyclobutyl]oxy-N,N-dimethylbenzamide.
What is the SMILES notation for 2-chloro-4-[3-[[1-[(2R)-2-[3-(difluoromethoxy)phenyl]-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]cyclobutyl]oxy-N,N-dimethylbenzamide?
The canonical SMILES for 2-chloro-4-[3-[[1-[(2R)-2-[3-(difluoromethoxy)phenyl]-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]cyclobutyl]oxy-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(OC2CC(CC3CCN(C(=O)[C@](O)(c4cccc(OC(F)F)c4)C(F)(F)F)CC3)C2)cc1Cl.
What is the InChIKey of 2-chloro-4-[3-[[1-[(2R)-2-[3-(difluoromethoxy)phenyl]-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]cyclobutyl]oxy-N,N-dimethylbenzamide?
The InChIKey is OMZVLBHZEILWJP-FAPXUZOOSA-N. The full InChI is InChI=1S/C29H32ClF5N2O5/c1-36(2)25(38)23-7-6-21(16-24(23)30)41-22-13-18(14-22)12-17-8-10-37(11-9-17)26(39)28(40,29(33,34)35)19-4-3-5-20(15-19)42-27(31)32/h3-7,15-18,22,27,40H,8-14H2,1-2H3/t18?,22?,28-/m1/s1.
What are the key properties of 2-chloro-4-[3-[[1-[(2R)-2-[3-(difluoromethoxy)phenyl]-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]cyclobutyl]oxy-N,N-dimethylbenzamide?
2-chloro-4-[3-[[1-[(2R)-2-[3-(difluoromethoxy)phenyl]-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]cyclobutyl]oxy-N,N-dimethylbenzamide has a molecular weight of 619.03 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-[[1-[(2R)-2-[3-(difluoromethoxy)phenyl]-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]cyclobutyl]oxy-N,N-dimethylbenzamide is sourced from PubChem (CID 134427413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).