2-chloro-4-[4-[1-(2-hydroxy-3-methyl-2-propan-2-ylbutanoyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide

C27H42ClN3O3 — CID 129145884

IUPAC2-chloro-4-[4-[1-(2-hydroxy-3-methyl-2-propan-2-ylbutanoyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
SMILESCC(C)C(O)(C(=O)N1CCC(C2CCN(c3ccc(C(=O)N(C)C)c(Cl)c3)CC2)CC1)C(C)C
InChIInChI=1S/C27H42ClN3O3/c1-18(2)27(34,19(3)4)26(33)31-15-11-21(12-16-31)20-9-13-30(14-10-20)22-7-8-23(24(28)17-22)25(32)29(5)6/h7-8,17-21,34H,9-16H2,1-6H3
InChIKeyYNJMMZYIOPKUML-UHFFFAOYSA-N
MW492.10 g/mol
LogP4.54
Rot. Bonds6

About 2-chloro-4-[4-[1-(2-hydroxy-3-methyl-2-propan-2-ylbutanoyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide

2-chloro-4-[4-[1-(2-hydroxy-3-methyl-2-propan-2-ylbutanoyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide (PubChem CID 129145884) has the molecular formula C27H42ClN3O3 and a molecular weight of 492.10 g/mol. Its IUPAC name is 2-chloro-4-[4-[1-(2-hydroxy-3-methyl-2-propan-2-ylbutanoyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[4-[1-(2-hydroxy-3-methyl-2-propan-2-ylbutanoyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
PubChem CID129145884
Molecular FormulaC27H42ClN3O3
Molecular Weight492.10 g/mol
Exact Mass491.29
IUPAC Name2-chloro-4-[4-[1-(2-hydroxy-3-methyl-2-propan-2-ylbutanoyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
SMILESCC(C)C(O)(C(=O)N1CCC(C2CCN(c3ccc(C(=O)N(C)C)c(Cl)c3)CC2)CC1)C(C)C
InChIInChI=1S/C27H42ClN3O3/c1-18(2)27(34,19(3)4)26(33)31-15-11-21(12-16-31)20-9-13-30(14-10-20)22-7-8-23(24(28)17-22)25(32)29(5)6/h7-8,17-21,34H,9-16H2,1-6H3
InChIKeyYNJMMZYIOPKUML-UHFFFAOYSA-N
XLogP4.54
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.10
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]piperidin-1-yl]benzamide
CID 135360512
2-chloro-N,N-dimethyl-4-[4-[1-(3,3,3-trifluoro-2-methyl-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzamide
CID 135360676
2-chloro-N,N-dimethyl-4-[4-[1-[2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]benzamide
CID 145309780
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-[(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-[[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-[4-[[1-[2-(3-chloro-5-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide
CID 155069744
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-fluoro-N,N-dimethyl-4-[4-[1-[3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]benzamide
CID 145309808
4-[[4-[3-chloro-4-(dimethylcarbamoyl)phenyl]piperazin-1-yl]methyl]-N,N-difluoropiperidine-1-carboxamide
CID 155263038
2-chloro-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzamide
CID 135361022

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-[1-(2-hydroxy-3-methyl-2-propan-2-ylbutanoyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide?
The IUPAC name of 2-chloro-4-[4-[1-(2-hydroxy-3-methyl-2-propan-2-ylbutanoyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide (CID 129145884) is 2-chloro-4-[4-[1-(2-hydroxy-3-methyl-2-propan-2-ylbutanoyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-chloro-4-[4-[1-(2-hydroxy-3-methyl-2-propan-2-ylbutanoyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 2-chloro-4-[4-[1-(2-hydroxy-3-methyl-2-propan-2-ylbutanoyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide is CC(C)C(O)(C(=O)N1CCC(C2CCN(c3ccc(C(=O)N(C)C)c(Cl)c3)CC2)CC1)C(C)C.
What is the InChIKey of 2-chloro-4-[4-[1-(2-hydroxy-3-methyl-2-propan-2-ylbutanoyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide?
The InChIKey is YNJMMZYIOPKUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42ClN3O3/c1-18(2)27(34,19(3)4)26(33)31-15-11-21(12-16-31)20-9-13-30(14-10-20)22-7-8-23(24(28)17-22)25(32)29(5)6/h7-8,17-21,34H,9-16H2,1-6H3.
What are the key properties of 2-chloro-4-[4-[1-(2-hydroxy-3-methyl-2-propan-2-ylbutanoyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide?
2-chloro-4-[4-[1-(2-hydroxy-3-methyl-2-propan-2-ylbutanoyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide has a molecular weight of 492.10 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-[1-(2-hydroxy-3-methyl-2-propan-2-ylbutanoyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 129145884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).