N-[5-chloro-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorophenyl]-2,2,2-trifluoro-N-methylsulfonylacetamide

C23H23Cl3F4N2O4S — CID 118353824

IUPACN-[5-chloro-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorophenyl]-2,2,2-trifluoro-N-methylsulfonylacetamide
SMILESCC(c1cc(Cl)cc(Cl)c1)N1CCC(COc2cc(F)c(N(C(=O)C(F)(F)F)S(C)(=O)=O)cc2Cl)CC1
InChIInChI=1S/C23H23Cl3F4N2O4S/c1-13(15-7-16(24)9-17(25)8-15)31-5-3-14(4-6-31)12-36-21-11-19(27)20(10-18(21)26)32(37(2,34)35)22(33)23(28,29)30/h7-11,13-14H,3-6,12H2,1-2H3
InChIKeyADMOUJAZPHXXDN-UHFFFAOYSA-N
MW605.87 g/mol
LogP6.49
Rot. Bonds7

About N-[5-chloro-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorophenyl]-2,2,2-trifluoro-N-methylsulfonylacetamide

N-[5-chloro-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorophenyl]-2,2,2-trifluoro-N-methylsulfonylacetamide (PubChem CID 118353824) has the molecular formula C23H23Cl3F4N2O4S and a molecular weight of 605.87 g/mol. Its IUPAC name is N-[5-chloro-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorophenyl]-2,2,2-trifluoro-N-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[5-chloro-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorophenyl]-2,2,2-trifluoro-N-methylsulfonylacetamide
PubChem CID118353824
Molecular FormulaC23H23Cl3F4N2O4S
Molecular Weight605.87 g/mol
Exact Mass604.04
IUPAC NameN-[5-chloro-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorophenyl]-2,2,2-trifluoro-N-methylsulfonylacetamide
SMILESCC(c1cc(Cl)cc(Cl)c1)N1CCC(COc2cc(F)c(N(C(=O)C(F)(F)F)S(C)(=O)=O)cc2Cl)CC1
InChIInChI=1S/C23H23Cl3F4N2O4S/c1-13(15-7-16(24)9-17(25)8-15)31-5-3-14(4-6-31)12-36-21-11-19(27)20(10-18(21)26)32(37(2,34)35)22(33)23(28,29)30/h7-11,13-14H,3-6,12H2,1-2H3
InChIKeyADMOUJAZPHXXDN-UHFFFAOYSA-N
XLogP6.49
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.87
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[[5-chloro-4-[[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate
CID 141450957
4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methyl-N-methylsulfonylbenzamide
CID 126715177
methyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
CID 118110470
N-(cyclopropylmethylsulfonyl)-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methylbenzamide
CID 126732900
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide
CID 118110907
3-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]benzoic acid;sulfane
CID 160980254
N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methylbenzamide
CID 118110982
[[5-cyclopropyl-4-[[(3S)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]methoxy]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate
CID 141450843
[5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorophenyl]-[(1R,2R)-2-methylcyclopentyl]methanone
CID 166761416
1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 138699860
[[4-[[1-[bis(3-chlorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate
CID 141450964
tert-butyl (2S)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
CID 118653917

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorophenyl]-2,2,2-trifluoro-N-methylsulfonylacetamide?
The IUPAC name of N-[5-chloro-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorophenyl]-2,2,2-trifluoro-N-methylsulfonylacetamide (CID 118353824) is N-[5-chloro-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorophenyl]-2,2,2-trifluoro-N-methylsulfonylacetamide.
What is the SMILES notation for N-[5-chloro-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorophenyl]-2,2,2-trifluoro-N-methylsulfonylacetamide?
The canonical SMILES for N-[5-chloro-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorophenyl]-2,2,2-trifluoro-N-methylsulfonylacetamide is CC(c1cc(Cl)cc(Cl)c1)N1CCC(COc2cc(F)c(N(C(=O)C(F)(F)F)S(C)(=O)=O)cc2Cl)CC1.
What is the InChIKey of N-[5-chloro-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorophenyl]-2,2,2-trifluoro-N-methylsulfonylacetamide?
The InChIKey is ADMOUJAZPHXXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl3F4N2O4S/c1-13(15-7-16(24)9-17(25)8-15)31-5-3-14(4-6-31)12-36-21-11-19(27)20(10-18(21)26)32(37(2,34)35)22(33)23(28,29)30/h7-11,13-14H,3-6,12H2,1-2H3.
What are the key properties of N-[5-chloro-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorophenyl]-2,2,2-trifluoro-N-methylsulfonylacetamide?
N-[5-chloro-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorophenyl]-2,2,2-trifluoro-N-methylsulfonylacetamide has a molecular weight of 605.87 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorophenyl]-2,2,2-trifluoro-N-methylsulfonylacetamide is sourced from PubChem (CID 118353824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).