N-[[5-cyclopropyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]phenyl]methoxymethyl]-N-hydroxymethanesulfinamide

C25H30F4N2O4S — CID 162572308

IUPACN-[[5-cyclopropyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]phenyl]methoxymethyl]-N-hydroxymethanesulfinamide
SMILESCS(=O)N(O)COCc1cc(C2CC2)c(CN2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)cc1F
InChIInChI=1S/C25H30F4N2O4S/c1-36(33)31(32)16-34-15-19-12-23(17-2-3-17)18(13-24(19)26)14-30-10-8-22(9-11-30)35-21-6-4-20(5-7-21)25(27,28)29/h4-7,12-13,17,22,32H,2-3,8-11,14-16H2,1H3
InChIKeyHNXSKRWYVHRKGQ-UHFFFAOYSA-N
MW530.58 g/mol
LogP5.22
Rot. Bonds10

About N-[[5-cyclopropyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]phenyl]methoxymethyl]-N-hydroxymethanesulfinamide

N-[[5-cyclopropyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]phenyl]methoxymethyl]-N-hydroxymethanesulfinamide (PubChem CID 162572308) has the molecular formula C25H30F4N2O4S and a molecular weight of 530.58 g/mol. Its IUPAC name is N-[[5-cyclopropyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]phenyl]methoxymethyl]-N-hydroxymethanesulfinamide.

Molecular Properties

Compound NameN-[[5-cyclopropyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]phenyl]methoxymethyl]-N-hydroxymethanesulfinamide
PubChem CID162572308
Molecular FormulaC25H30F4N2O4S
Molecular Weight530.58 g/mol
Exact Mass530.19
IUPAC NameN-[[5-cyclopropyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]phenyl]methoxymethyl]-N-hydroxymethanesulfinamide
SMILESCS(=O)N(O)COCc1cc(C2CC2)c(CN2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)cc1F
InChIInChI=1S/C25H30F4N2O4S/c1-36(33)31(32)16-34-15-19-12-23(17-2-3-17)18(13-24(19)26)14-30-10-8-22(9-11-30)35-21-6-4-20(5-7-21)25(27,28)29/h4-7,12-13,17,22,32H,2-3,8-11,14-16H2,1H3
InChIKeyHNXSKRWYVHRKGQ-UHFFFAOYSA-N
XLogP5.22
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.58
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-cyclopropyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 174984705
5-cyclopropyl-2-fluoro-4-[[4-(4-fluorophenoxy)piperidin-1-yl]methyl]benzamide
CID 118120359
5-cyclopropyl-2-fluoro-4-[[4-(4-fluorophenoxy)piperidin-1-yl]methyl]-N-oxobenzamide
CID 144850175
5-cyclopropyl-2-fluoro-N-oxo-4-[[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]benzamide
CID 144850879
4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide
CID 118120750
4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid
CID 118120756
tert-butyl 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate
CID 118120583
tert-butyl 5-cyclopropyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoate
CID 118110666
[4-(4-fluorophenoxy)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 110396962
4-[3,5-difluoro-4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-1-methylsulfinylpiperidine
CID 67116086
4-[[4-[(3-chloro-5-cyclopropyl-2-pyridinyl)oxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide
CID 144850388
cyclopropanesulfinate;5-cyclopropyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide
CID 169426454

Frequently Asked Questions

What is the IUPAC name of N-[[5-cyclopropyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]phenyl]methoxymethyl]-N-hydroxymethanesulfinamide?
The IUPAC name of N-[[5-cyclopropyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]phenyl]methoxymethyl]-N-hydroxymethanesulfinamide (CID 162572308) is N-[[5-cyclopropyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]phenyl]methoxymethyl]-N-hydroxymethanesulfinamide.
What is the SMILES notation for N-[[5-cyclopropyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]phenyl]methoxymethyl]-N-hydroxymethanesulfinamide?
The canonical SMILES for N-[[5-cyclopropyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]phenyl]methoxymethyl]-N-hydroxymethanesulfinamide is CS(=O)N(O)COCc1cc(C2CC2)c(CN2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)cc1F.
What is the InChIKey of N-[[5-cyclopropyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]phenyl]methoxymethyl]-N-hydroxymethanesulfinamide?
The InChIKey is HNXSKRWYVHRKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F4N2O4S/c1-36(33)31(32)16-34-15-19-12-23(17-2-3-17)18(13-24(19)26)14-30-10-8-22(9-11-30)35-21-6-4-20(5-7-21)25(27,28)29/h4-7,12-13,17,22,32H,2-3,8-11,14-16H2,1H3.
What are the key properties of N-[[5-cyclopropyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]phenyl]methoxymethyl]-N-hydroxymethanesulfinamide?
N-[[5-cyclopropyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]phenyl]methoxymethyl]-N-hydroxymethanesulfinamide has a molecular weight of 530.58 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-cyclopropyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]phenyl]methoxymethyl]-N-hydroxymethanesulfinamide is sourced from PubChem (CID 162572308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).