2,6-dichloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzamide

C28H32Cl2F3N3O3 — CID 129145979

IUPAC2,6-dichloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzamide
SMILESCN(C)C(=O)c1c(Cl)cc(N2CCC(C3CCN(C(=O)[C@](O)(c4ccccc4)C(F)(F)F)CC3)CC2)cc1Cl
InChIInChI=1S/C28H32Cl2F3N3O3/c1-34(2)25(37)24-22(29)16-21(17-23(24)30)35-12-8-18(9-13-35)19-10-14-36(15-11-19)26(38)27(39,28(31,32)33)20-6-4-3-5-7-20/h3-7,16-19,39H,8-15H2,1-2H3/t27-/m1/s1
InChIKeyFRNAVMAJSPUNND-HHHXNRCGSA-N
MW586.48 g/mol
LogP5.60
Rot. Bonds5

About 2,6-dichloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzamide

2,6-dichloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzamide (PubChem CID 129145979) has the molecular formula C28H32Cl2F3N3O3 and a molecular weight of 586.48 g/mol. Its IUPAC name is 2,6-dichloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzamide
PubChem CID129145979
Molecular FormulaC28H32Cl2F3N3O3
Molecular Weight586.48 g/mol
Exact Mass585.18
IUPAC Name2,6-dichloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzamide
SMILESCN(C)C(=O)c1c(Cl)cc(N2CCC(C3CCN(C(=O)[C@](O)(c4ccccc4)C(F)(F)F)CC3)CC2)cc1Cl
InChIInChI=1S/C28H32Cl2F3N3O3/c1-34(2)25(37)24-22(29)16-21(17-23(24)30)35-12-8-18(9-13-35)19-10-14-36(15-11-19)26(38)27(39,28(31,32)33)20-6-4-3-5-7-20/h3-7,16-19,39H,8-15H2,1-2H3/t27-/m1/s1
InChIKeyFRNAVMAJSPUNND-HHHXNRCGSA-N
XLogP5.60
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.48
LogP ≤ 55.60
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-6-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]pyridine-3-carboxamide
CID 129146151
(2R)-1-[4-[1-(3-chloro-4-propan-2-ylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one
CID 129145999
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
1-[4-[1-[3-chloro-4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one
CID 135360514
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-cyclopropyl-N-methyl-4-[4-[[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 137355545
2-chloro-N,N-dimethyl-4-[4-[[4-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 129197433
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
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
(2R)-1-[4-[1-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutan-1-one
CID 129146110
3-chloro-N,N-dimethyl-5-[4-[[1-[3,3,3-trifluoro-2-(3-fluorophenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide
CID 129197311

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzamide?
The IUPAC name of 2,6-dichloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzamide (CID 129145979) is 2,6-dichloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzamide.
What is the SMILES notation for 2,6-dichloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzamide?
The canonical SMILES for 2,6-dichloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzamide is CN(C)C(=O)c1c(Cl)cc(N2CCC(C3CCN(C(=O)[C@](O)(c4ccccc4)C(F)(F)F)CC3)CC2)cc1Cl.
What is the InChIKey of 2,6-dichloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzamide?
The InChIKey is FRNAVMAJSPUNND-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H32Cl2F3N3O3/c1-34(2)25(37)24-22(29)16-21(17-23(24)30)35-12-8-18(9-13-35)19-10-14-36(15-11-19)26(38)27(39,28(31,32)33)20-6-4-3-5-7-20/h3-7,16-19,39H,8-15H2,1-2H3/t27-/m1/s1.
What are the key properties of 2,6-dichloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzamide?
2,6-dichloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzamide has a molecular weight of 586.48 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzamide is sourced from PubChem (CID 129145979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).