(oxan-2-yloxyamino)-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]sulfonylphenyl]methanol

C25H31F3N2O6S — CID 162577740

IUPAC(oxan-2-yloxyamino)-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]sulfonylphenyl]methanol
SMILESO=S(=O)(c1ccccc1C(O)NOC1CCCCO1)N1CCC(OCc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C25H31F3N2O6S/c26-25(27,28)19-10-8-18(9-11-19)17-35-20-12-14-30(15-13-20)37(32,33)22-6-2-1-5-21(22)24(31)29-36-23-7-3-4-16-34-23/h1-2,5-6,8-11,20,23-24,29,31H,3-4,7,12-17H2
InChIKeyZWRRANFNVXZDHE-UHFFFAOYSA-N
MW544.59 g/mol
LogP4.11
Rot. Bonds9

About (oxan-2-yloxyamino)-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]sulfonylphenyl]methanol

(oxan-2-yloxyamino)-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]sulfonylphenyl]methanol (PubChem CID 162577740) has the molecular formula C25H31F3N2O6S and a molecular weight of 544.59 g/mol. Its IUPAC name is (oxan-2-yloxyamino)-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]sulfonylphenyl]methanol.

Molecular Properties

Compound Name(oxan-2-yloxyamino)-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]sulfonylphenyl]methanol
PubChem CID162577740
Molecular FormulaC25H31F3N2O6S
Molecular Weight544.59 g/mol
Exact Mass544.19
IUPAC Name(oxan-2-yloxyamino)-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]sulfonylphenyl]methanol
SMILESO=S(=O)(c1ccccc1C(O)NOC1CCCCO1)N1CCC(OCc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C25H31F3N2O6S/c26-25(27,28)19-10-8-18(9-11-19)17-35-20-12-14-30(15-13-20)37(32,33)22-6-2-1-5-21(22)24(31)29-36-23-7-3-4-16-34-23/h1-2,5-6,8-11,20,23-24,29,31H,3-4,7,12-17H2
InChIKeyZWRRANFNVXZDHE-UHFFFAOYSA-N
XLogP4.11
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.59
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (oxan-2-yloxyamino)-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]sulfonylphenyl]methanol?
The IUPAC name of (oxan-2-yloxyamino)-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]sulfonylphenyl]methanol (CID 162577740) is (oxan-2-yloxyamino)-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]sulfonylphenyl]methanol.
What is the SMILES notation for (oxan-2-yloxyamino)-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]sulfonylphenyl]methanol?
The canonical SMILES for (oxan-2-yloxyamino)-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]sulfonylphenyl]methanol is O=S(=O)(c1ccccc1C(O)NOC1CCCCO1)N1CCC(OCc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (oxan-2-yloxyamino)-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]sulfonylphenyl]methanol?
The InChIKey is ZWRRANFNVXZDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N2O6S/c26-25(27,28)19-10-8-18(9-11-19)17-35-20-12-14-30(15-13-20)37(32,33)22-6-2-1-5-21(22)24(31)29-36-23-7-3-4-16-34-23/h1-2,5-6,8-11,20,23-24,29,31H,3-4,7,12-17H2.
What are the key properties of (oxan-2-yloxyamino)-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]sulfonylphenyl]methanol?
(oxan-2-yloxyamino)-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]sulfonylphenyl]methanol has a molecular weight of 544.59 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (oxan-2-yloxyamino)-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]sulfonylphenyl]methanol is sourced from PubChem (CID 162577740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).