(2R)-2-amino-3-(2,4-dichlorophenyl)-1-[4-[4,5-difluoro-2-(2-piperidin-1-ylethoxy)phenyl]piperidin-1-yl]propan-1-one

C27H33Cl2F2N3O2 — CID 71171049

IUPAC(2R)-2-amino-3-(2,4-dichlorophenyl)-1-[4-[4,5-difluoro-2-(2-piperidin-1-ylethoxy)phenyl]piperidin-1-yl]propan-1-one
SMILESN[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCC(c2cc(F)c(F)cc2OCCN2CCCCC2)CC1
InChIInChI=1S/C27H33Cl2F2N3O2/c28-20-5-4-19(22(29)15-20)14-25(32)27(35)34-10-6-18(7-11-34)21-16-23(30)24(31)17-26(21)36-13-12-33-8-2-1-3-9-33/h4-5,15-18,25H,1-3,6-14,32H2/t25-/m1/s1
InChIKeyQAEVWEQTMVKKSO-RUZDIDTESA-N
MW540.48 g/mol
LogP5.41
Rot. Bonds8

About (2R)-2-amino-3-(2,4-dichlorophenyl)-1-[4-[4,5-difluoro-2-(2-piperidin-1-ylethoxy)phenyl]piperidin-1-yl]propan-1-one

(2R)-2-amino-3-(2,4-dichlorophenyl)-1-[4-[4,5-difluoro-2-(2-piperidin-1-ylethoxy)phenyl]piperidin-1-yl]propan-1-one (PubChem CID 71171049) has the molecular formula C27H33Cl2F2N3O2 and a molecular weight of 540.48 g/mol. Its IUPAC name is (2R)-2-amino-3-(2,4-dichlorophenyl)-1-[4-[4,5-difluoro-2-(2-piperidin-1-ylethoxy)phenyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-3-(2,4-dichlorophenyl)-1-[4-[4,5-difluoro-2-(2-piperidin-1-ylethoxy)phenyl]piperidin-1-yl]propan-1-one
PubChem CID71171049
Molecular FormulaC27H33Cl2F2N3O2
Molecular Weight540.48 g/mol
Exact Mass539.19
IUPAC Name(2R)-2-amino-3-(2,4-dichlorophenyl)-1-[4-[4,5-difluoro-2-(2-piperidin-1-ylethoxy)phenyl]piperidin-1-yl]propan-1-one
SMILESN[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCC(c2cc(F)c(F)cc2OCCN2CCCCC2)CC1
InChIInChI=1S/C27H33Cl2F2N3O2/c28-20-5-4-19(22(29)15-20)14-25(32)27(35)34-10-6-18(7-11-34)21-16-23(30)24(31)17-26(21)36-13-12-33-8-2-1-3-9-33/h4-5,15-18,25H,1-3,6-14,32H2/t25-/m1/s1
InChIKeyQAEVWEQTMVKKSO-RUZDIDTESA-N
XLogP5.41
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.48
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-amino-3-(2,4-dichlorophenyl)-1-[4-[4,5-difluoro-2-(2-piperidin-1-ylethoxy)phenyl]piperidin-1-yl]propan-1-one with MolForge

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Related Compounds

(2R)-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-3-(2,4-dichlorophenyl)-2-piperidin-1-ylpropan-1-one
CID 42600571
(2R)-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-3-(2,4-dichlorophenyl)-2-[(6-methyl-2-pyridinyl)amino]propan-1-one;formic acid
CID 25175589
N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[2-(3-pyrrolidin-1-ylpropoxy)phenyl]piperidin-1-yl]propan-2-yl]pyrrolidine-1-carboxamide;hydrochloride
CID 24831935
2-amino-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]ethanone;4-chloro-2-fluoro-1-methylbenzene
CID 143553453
(2R)-3-(2,4-dichlorophenyl)-2-piperidin-1-yl-1-[4-[2-(2-pyrrolidin-1-ylethyl)phenyl]piperidin-1-yl]propan-1-one;dihydrochloride
CID 42600572
tert-butyl 4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidine-1-carboxylate
CID 58222002
2-amino-3-(2,4-dichlorophenyl)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]propan-1-one
CID 69184296
[4-chloro-2-(2-piperidin-1-ylethoxy)phenyl]methanamine
CID 55179828
2-amino-3-(2,4-dichlorophenyl)-1-(3-propan-2-ylazetidin-1-yl)propan-1-one
CID 164907228
tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[4-methyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 71170931
1-[5-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]propan-2-amine
CID 54928974
1-[2-(2,4-dichlorophenoxy)ethyl]piperidine-3-carboxylic acid
CID 43440816

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(2,4-dichlorophenyl)-1-[4-[4,5-difluoro-2-(2-piperidin-1-ylethoxy)phenyl]piperidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-amino-3-(2,4-dichlorophenyl)-1-[4-[4,5-difluoro-2-(2-piperidin-1-ylethoxy)phenyl]piperidin-1-yl]propan-1-one (CID 71171049) is (2R)-2-amino-3-(2,4-dichlorophenyl)-1-[4-[4,5-difluoro-2-(2-piperidin-1-ylethoxy)phenyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-amino-3-(2,4-dichlorophenyl)-1-[4-[4,5-difluoro-2-(2-piperidin-1-ylethoxy)phenyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-amino-3-(2,4-dichlorophenyl)-1-[4-[4,5-difluoro-2-(2-piperidin-1-ylethoxy)phenyl]piperidin-1-yl]propan-1-one is N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCC(c2cc(F)c(F)cc2OCCN2CCCCC2)CC1.
What is the InChIKey of (2R)-2-amino-3-(2,4-dichlorophenyl)-1-[4-[4,5-difluoro-2-(2-piperidin-1-ylethoxy)phenyl]piperidin-1-yl]propan-1-one?
The InChIKey is QAEVWEQTMVKKSO-RUZDIDTESA-N. The full InChI is InChI=1S/C27H33Cl2F2N3O2/c28-20-5-4-19(22(29)15-20)14-25(32)27(35)34-10-6-18(7-11-34)21-16-23(30)24(31)17-26(21)36-13-12-33-8-2-1-3-9-33/h4-5,15-18,25H,1-3,6-14,32H2/t25-/m1/s1.
What are the key properties of (2R)-2-amino-3-(2,4-dichlorophenyl)-1-[4-[4,5-difluoro-2-(2-piperidin-1-ylethoxy)phenyl]piperidin-1-yl]propan-1-one?
(2R)-2-amino-3-(2,4-dichlorophenyl)-1-[4-[4,5-difluoro-2-(2-piperidin-1-ylethoxy)phenyl]piperidin-1-yl]propan-1-one has a molecular weight of 540.48 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(2,4-dichlorophenyl)-1-[4-[4,5-difluoro-2-(2-piperidin-1-ylethoxy)phenyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 71171049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).