[[4-[[(3S)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-cyclopropylsulfonylamino] 2,2,2-trifluoroacetate

C28H28ClF5N2O6S — CID 141450853

IUPAC[[4-[[(3S)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-cyclopropylsulfonylamino] 2,2,2-trifluoroacetate
SMILESO=C(c1cc(C2CC2)c(OC[C@H]2CCCN(Cc3ccc(F)cc3Cl)C2)cc1F)N(OC(=O)C(F)(F)F)S(=O)(=O)C1CC1
InChIInChI=1S/C28H28ClF5N2O6S/c29-23-10-19(30)6-5-18(23)14-35-9-1-2-16(13-35)15-41-25-12-24(31)22(11-21(25)17-3-4-17)26(37)36(42-27(38)28(32,33)34)43(39,40)20-7-8-20/h5-6,10-12,16-17,20H,1-4,7-9,13-15H2/t16-/m0/s1
InChIKeyNLCXBBXEJKCKKQ-INIZCTEOSA-N
MW651.05 g/mol
LogP5.74
Rot. Bonds9

About [[4-[[(3S)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-cyclopropylsulfonylamino] 2,2,2-trifluoroacetate

[[4-[[(3S)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-cyclopropylsulfonylamino] 2,2,2-trifluoroacetate (PubChem CID 141450853) has the molecular formula C28H28ClF5N2O6S and a molecular weight of 651.05 g/mol. Its IUPAC name is [[4-[[(3S)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-cyclopropylsulfonylamino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[4-[[(3S)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-cyclopropylsulfonylamino] 2,2,2-trifluoroacetate
PubChem CID141450853
Molecular FormulaC28H28ClF5N2O6S
Molecular Weight651.05 g/mol
Exact Mass650.13
IUPAC Name[[4-[[(3S)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-cyclopropylsulfonylamino] 2,2,2-trifluoroacetate
SMILESO=C(c1cc(C2CC2)c(OC[C@H]2CCCN(Cc3ccc(F)cc3Cl)C2)cc1F)N(OC(=O)C(F)(F)F)S(=O)(=O)C1CC1
InChIInChI=1S/C28H28ClF5N2O6S/c29-23-10-19(30)6-5-18(23)14-35-9-1-2-16(13-35)15-41-25-12-24(31)22(11-21(25)17-3-4-17)26(37)36(42-27(38)28(32,33)34)43(39,40)20-7-8-20/h5-6,10-12,16-17,20H,1-4,7-9,13-15H2/t16-/m0/s1
InChIKeyNLCXBBXEJKCKKQ-INIZCTEOSA-N
XLogP5.74
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.05
LogP ≤ 55.74
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-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-2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate
CID 141450870
1-[(2-chloro-4-fluorophenyl)methyl]piperidine;methyl 5-cyclopropyl-2-fluoro-4-methoxybenzoate
CID 144850808
[[4-[[1-[bis(3-chlorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate
CID 141450964
[[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
[[5-cyclopropyl-2-fluoro-4-[(3R)-1-(spiro[3.5]nonan-7-ylmethyl)piperidin-3-yl]oxybenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate
CID 141450819
[[5-cyclopropyl-4-[[3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoyl]-cyclopropylsulfonylamino] 2,2,2-trifluoroacetate
CID 141450884
1-[4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 129315159
methyl 5-chloro-4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoate
CID 118353519
4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide;5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluoro-N-sulfanylbenzamide;ethanol
CID 144850298
5-cyclopropyl-2-fluoro-4-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid
CID 118353767
1-[(2-chloro-4-fluorophenyl)methyl]piperidine;5-cyclopropyl-2-fluoro-4-hydroxybenzoic acid
CID 145194200

Frequently Asked Questions

What is the IUPAC name of [[4-[[(3S)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-cyclopropylsulfonylamino] 2,2,2-trifluoroacetate?
The IUPAC name of [[4-[[(3S)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-cyclopropylsulfonylamino] 2,2,2-trifluoroacetate (CID 141450853) is [[4-[[(3S)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-cyclopropylsulfonylamino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[4-[[(3S)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-cyclopropylsulfonylamino] 2,2,2-trifluoroacetate?
The canonical SMILES for [[4-[[(3S)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-cyclopropylsulfonylamino] 2,2,2-trifluoroacetate is O=C(c1cc(C2CC2)c(OC[C@H]2CCCN(Cc3ccc(F)cc3Cl)C2)cc1F)N(OC(=O)C(F)(F)F)S(=O)(=O)C1CC1.
What is the InChIKey of [[4-[[(3S)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-cyclopropylsulfonylamino] 2,2,2-trifluoroacetate?
The InChIKey is NLCXBBXEJKCKKQ-INIZCTEOSA-N. The full InChI is InChI=1S/C28H28ClF5N2O6S/c29-23-10-19(30)6-5-18(23)14-35-9-1-2-16(13-35)15-41-25-12-24(31)22(11-21(25)17-3-4-17)26(37)36(42-27(38)28(32,33)34)43(39,40)20-7-8-20/h5-6,10-12,16-17,20H,1-4,7-9,13-15H2/t16-/m0/s1.
What are the key properties of [[4-[[(3S)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-cyclopropylsulfonylamino] 2,2,2-trifluoroacetate?
[[4-[[(3S)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-cyclopropylsulfonylamino] 2,2,2-trifluoroacetate has a molecular weight of 651.05 g/mol, XLogP of 5.74, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[[(3S)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-cyclopropylsulfonylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 141450853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).