[[5-cyclopropyl-4-[[(3S)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]methoxy]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate

C27H28Cl2F4N2O6S — CID 141450843

IUPAC[[5-cyclopropyl-4-[[(3S)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]methoxy]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate
SMILESC[C@@H](c1cc(Cl)cc(Cl)c1)N1CCC[C@H](COc2cc(F)c(C(=O)N(OC(=O)C(F)(F)F)S(C)(=O)=O)cc2C2CC2)C1
InChIInChI=1S/C27H28Cl2F4N2O6S/c1-15(18-8-19(28)10-20(29)9-18)34-7-3-4-16(13-34)14-40-24-12-23(30)22(11-21(24)17-5-6-17)25(36)35(42(2,38)39)41-26(37)27(31,32)33/h8-12,15-17H,3-7,13-14H2,1-2H3/t15-,16-/m0/s1
InChIKeyFHDPLCSVXAFZDV-HOTGVXAUSA-N
MW655.49 g/mol
LogP6.28
Rot. Bonds8

About [[5-cyclopropyl-4-[[(3S)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]methoxy]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate

[[5-cyclopropyl-4-[[(3S)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]methoxy]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate (PubChem CID 141450843) has the molecular formula C27H28Cl2F4N2O6S and a molecular weight of 655.49 g/mol. Its IUPAC name is [[5-cyclopropyl-4-[[(3S)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]methoxy]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[5-cyclopropyl-4-[[(3S)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]methoxy]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate
PubChem CID141450843
Molecular FormulaC27H28Cl2F4N2O6S
Molecular Weight655.49 g/mol
Exact Mass654.10
IUPAC Name[[5-cyclopropyl-4-[[(3S)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]methoxy]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate
SMILESC[C@@H](c1cc(Cl)cc(Cl)c1)N1CCC[C@H](COc2cc(F)c(C(=O)N(OC(=O)C(F)(F)F)S(C)(=O)=O)cc2C2CC2)C1
InChIInChI=1S/C27H28Cl2F4N2O6S/c1-15(18-8-19(28)10-20(29)9-18)34-7-3-4-16(13-34)14-40-24-12-23(30)22(11-21(24)17-5-6-17)25(36)35(42(2,38)39)41-26(37)27(31,32)33/h8-12,15-17H,3-7,13-14H2,1-2H3/t15-,16-/m0/s1
InChIKeyFHDPLCSVXAFZDV-HOTGVXAUSA-N
XLogP6.28
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.49
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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
[[5-cyclopropyl-4-[[(3R,6R)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]-6-methylpiperidin-3-yl]methoxy]-2-fluorobenzoyl]-ethylsulfonylamino] 2,2,2-trifluoroacetate
CID 141450974
[[4-[[1-[bis(3-chlorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate
CID 141450964
[[5-cyclopropyl-2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate
CID 141450870
tert-butyl (2S)-1-[5-cyclopropyl-4-[[(3S)-1-[1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
CID 118653933
5-cyclopropyl-4-[[(3S)-1-[(2R)-1-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 118353658
methyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
CID 118110470
[[4-[[(3S)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-cyclopropylsulfonylamino] 2,2,2-trifluoroacetate
CID 141450853
[[5-cyclopropyl-2-fluoro-4-[(3R)-1-(spiro[3.5]nonan-7-ylmethyl)piperidin-3-yl]oxybenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate
CID 141450819
1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 138699860
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide
CID 118110907
[5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorophenyl]-[(1R,2R)-2-methylcyclopentyl]methanone
CID 166761416

Frequently Asked Questions

What is the IUPAC name of [[5-cyclopropyl-4-[[(3S)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]methoxy]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate?
The IUPAC name of [[5-cyclopropyl-4-[[(3S)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]methoxy]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate (CID 141450843) is [[5-cyclopropyl-4-[[(3S)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]methoxy]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[5-cyclopropyl-4-[[(3S)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]methoxy]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate?
The canonical SMILES for [[5-cyclopropyl-4-[[(3S)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]methoxy]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate is C[C@@H](c1cc(Cl)cc(Cl)c1)N1CCC[C@H](COc2cc(F)c(C(=O)N(OC(=O)C(F)(F)F)S(C)(=O)=O)cc2C2CC2)C1.
What is the InChIKey of [[5-cyclopropyl-4-[[(3S)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]methoxy]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate?
The InChIKey is FHDPLCSVXAFZDV-HOTGVXAUSA-N. The full InChI is InChI=1S/C27H28Cl2F4N2O6S/c1-15(18-8-19(28)10-20(29)9-18)34-7-3-4-16(13-34)14-40-24-12-23(30)22(11-21(24)17-5-6-17)25(36)35(42(2,38)39)41-26(37)27(31,32)33/h8-12,15-17H,3-7,13-14H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of [[5-cyclopropyl-4-[[(3S)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]methoxy]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate?
[[5-cyclopropyl-4-[[(3S)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]methoxy]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate has a molecular weight of 655.49 g/mol, XLogP of 6.28, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-cyclopropyl-4-[[(3S)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]methoxy]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 141450843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).