2-chloro-4-[3-[[1-[3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]cyclobutyl]oxy-N,N-dimethylbenzamide

C29H35ClF2N2O5 — CID 155040057

IUPAC2-chloro-4-[3-[[1-[3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]cyclobutyl]oxy-N,N-dimethylbenzamide
SMILESCOc1cccc(C(O)(C(=O)N2CCC(CC3CC(Oc4ccc(C(=O)N(C)C)c(Cl)c4)C3)CC2)C(F)F)c1
InChIInChI=1S/C29H35ClF2N2O5/c1-33(2)26(35)24-8-7-22(17-25(24)30)39-23-14-19(15-23)13-18-9-11-34(12-10-18)28(36)29(37,27(31)32)20-5-4-6-21(16-20)38-3/h4-8,16-19,23,27,37H,9-15H2,1-3H3
InChIKeyHTCJPIOKVNXXNU-UHFFFAOYSA-N
MW565.06 g/mol
LogP4.99
Rot. Bonds9

About 2-chloro-4-[3-[[1-[3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]cyclobutyl]oxy-N,N-dimethylbenzamide

2-chloro-4-[3-[[1-[3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]cyclobutyl]oxy-N,N-dimethylbenzamide (PubChem CID 155040057) has the molecular formula C29H35ClF2N2O5 and a molecular weight of 565.06 g/mol. Its IUPAC name is 2-chloro-4-[3-[[1-[3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]cyclobutyl]oxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[3-[[1-[3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]cyclobutyl]oxy-N,N-dimethylbenzamide
PubChem CID155040057
Molecular FormulaC29H35ClF2N2O5
Molecular Weight565.06 g/mol
Exact Mass564.22
IUPAC Name2-chloro-4-[3-[[1-[3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]cyclobutyl]oxy-N,N-dimethylbenzamide
SMILESCOc1cccc(C(O)(C(=O)N2CCC(CC3CC(Oc4ccc(C(=O)N(C)C)c(Cl)c4)C3)CC2)C(F)F)c1
InChIInChI=1S/C29H35ClF2N2O5/c1-33(2)26(35)24-8-7-22(17-25(24)30)39-23-14-19(15-23)13-18-9-11-34(12-10-18)28(36)29(37,27(31)32)20-5-4-6-21(16-20)38-3/h4-8,16-19,23,27,37H,9-15H2,1-3H3
InChIKeyHTCJPIOKVNXXNU-UHFFFAOYSA-N
XLogP4.99
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.06
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-4-[4-[[1-[3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide
CID 155069773
2-chloro-4-[4-[[1-[(2R)-3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide
CID 129196773
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
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-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-[4-[[1-[2-amino-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-chloro-N,N-dimethylbenzamide
CID 155069717
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-4-[4-[[1-[(2R)-2-cyclopropyl-2-hydroxy-2-phenylacetyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide;2-chloro-4-[4-[[1-[(2R)-2-(3-ethoxyphenyl)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide;2-chloro-4-[4-[[1-(2-hydroxy-3-methyl-2-phenylbutanoyl)piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide;2-chloro-4-[4-[[1-[2-(3-methoxyphenyl)-2-oxoacetyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide
CID 158672760
6-[4-[[1-[2-(3-chlorophenyl)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N,2-trimethylpyridine-3-carboxamide
CID 162619448
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
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-[[3-[[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]cyclobutyl]methyl]piperidin-1-yl]benzamide
CID 146316200

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[[1-[3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]cyclobutyl]oxy-N,N-dimethylbenzamide?
The IUPAC name of 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) is 2-chloro-4-[3-[[1-[3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]cyclobutyl]oxy-N,N-dimethylbenzamide.
What is the SMILES notation for 2-chloro-4-[3-[[1-[3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]cyclobutyl]oxy-N,N-dimethylbenzamide?
The canonical SMILES for 2-chloro-4-[3-[[1-[3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]cyclobutyl]oxy-N,N-dimethylbenzamide is COc1cccc(C(O)(C(=O)N2CCC(CC3CC(Oc4ccc(C(=O)N(C)C)c(Cl)c4)C3)CC2)C(F)F)c1.
What is the InChIKey of 2-chloro-4-[3-[[1-[3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]cyclobutyl]oxy-N,N-dimethylbenzamide?
The InChIKey is HTCJPIOKVNXXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClF2N2O5/c1-33(2)26(35)24-8-7-22(17-25(24)30)39-23-14-19(15-23)13-18-9-11-34(12-10-18)28(36)29(37,27(31)32)20-5-4-6-21(16-20)38-3/h4-8,16-19,23,27,37H,9-15H2,1-3H3.
What are the key properties of 2-chloro-4-[3-[[1-[3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]cyclobutyl]oxy-N,N-dimethylbenzamide?
2-chloro-4-[3-[[1-[3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]cyclobutyl]oxy-N,N-dimethylbenzamide has a molecular weight of 565.06 g/mol, XLogP of 4.99, 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-[3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]cyclobutyl]oxy-N,N-dimethylbenzamide is sourced from PubChem (CID 155040057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).