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

C30H38ClF2N3O4 — CID 155069773

IUPAC2-chloro-4-[4-[[1-[3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide
SMILESCOc1cccc(C(O)(C(=O)N2CCC(CC3CCN(c4ccc(C(=O)N(C)C)c(Cl)c4)CC3)CC2)C(F)F)c1
InChIInChI=1S/C30H38ClF2N3O4/c1-34(2)27(37)25-8-7-23(19-26(25)31)35-13-9-20(10-14-35)17-21-11-15-36(16-12-21)29(38)30(39,28(32)33)22-5-4-6-24(18-22)40-3/h4-8,18-21,28,39H,9-17H2,1-3H3
InChIKeyYKRYANJRVICMNW-UHFFFAOYSA-N
MW578.10 g/mol
LogP5.05
Rot. Bonds8

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

2-chloro-4-[4-[[1-[3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide (PubChem CID 155069773) has the molecular formula C30H38ClF2N3O4 and a molecular weight of 578.10 g/mol. Its IUPAC name is 2-chloro-4-[4-[[1-[3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[4-[[1-[3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide
PubChem CID155069773
Molecular FormulaC30H38ClF2N3O4
Molecular Weight578.10 g/mol
Exact Mass577.25
IUPAC Name2-chloro-4-[4-[[1-[3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide
SMILESCOc1cccc(C(O)(C(=O)N2CCC(CC3CCN(c4ccc(C(=O)N(C)C)c(Cl)c4)CC3)CC2)C(F)F)c1
InChIInChI=1S/C30H38ClF2N3O4/c1-34(2)27(37)25-8-7-23(19-26(25)31)35-13-9-20(10-14-35)17-21-11-15-36(16-12-21)29(38)30(39,28(32)33)22-5-4-6-24(18-22)40-3/h4-8,18-21,28,39H,9-17H2,1-3H3
InChIKeyYKRYANJRVICMNW-UHFFFAOYSA-N
XLogP5.05
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.10
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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-[3-[[1-[3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]cyclobutyl]oxy-N,N-dimethylbenzamide
CID 155040057
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
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
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-N,N-dimethyl-4-[4-[[1-(2-methyl-2-phenylpropanoyl)piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 129189006
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-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 137355297
2-chloro-N,N-dimethyl-4-[4-[3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]benzamide
CID 142321397
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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-[[1-[3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide?
The IUPAC name of 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) is 2-chloro-4-[4-[[1-[3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-chloro-4-[4-[[1-[3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 2-chloro-4-[4-[[1-[3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide is COc1cccc(C(O)(C(=O)N2CCC(CC3CCN(c4ccc(C(=O)N(C)C)c(Cl)c4)CC3)CC2)C(F)F)c1.
What is the InChIKey of 2-chloro-4-[4-[[1-[3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide?
The InChIKey is YKRYANJRVICMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClF2N3O4/c1-34(2)27(37)25-8-7-23(19-26(25)31)35-13-9-20(10-14-35)17-21-11-15-36(16-12-21)29(38)30(39,28(32)33)22-5-4-6-24(18-22)40-3/h4-8,18-21,28,39H,9-17H2,1-3H3.
What are the key properties of 2-chloro-4-[4-[[1-[3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide?
2-chloro-4-[4-[[1-[3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide has a molecular weight of 578.10 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-[[1-[3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 155069773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).