N-[[(3S,4R)-3,4-dihydroxy-1-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentyl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

C18H22F3N3O6S — CID 75367862

IUPACN-[[(3S,4R)-3,4-dihydroxy-1-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentyl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)NCC1(COc2ccc(C(F)(F)F)cn2)C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C18H22F3N3O6S/c1-10-16(11(2)30-24-10)31(27,28)23-8-17(5-13(25)14(26)6-17)9-29-15-4-3-12(7-22-15)18(19,20)21/h3-4,7,13-14,23,25-26H,5-6,8-9H2,1-2H3/t13-,14+,17?
InChIKeyUYQXQXHGANDSIH-VMZNBEPHSA-N
MW465.45 g/mol
LogP1.56
Rot. Bonds7

About N-[[(3S,4R)-3,4-dihydroxy-1-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentyl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

N-[[(3S,4R)-3,4-dihydroxy-1-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentyl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 75367862) has the molecular formula C18H22F3N3O6S and a molecular weight of 465.45 g/mol. Its IUPAC name is N-[[(3S,4R)-3,4-dihydroxy-1-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentyl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[(3S,4R)-3,4-dihydroxy-1-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentyl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
PubChem CID75367862
Molecular FormulaC18H22F3N3O6S
Molecular Weight465.45 g/mol
Exact Mass465.12
IUPAC NameN-[[(3S,4R)-3,4-dihydroxy-1-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentyl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)NCC1(COc2ccc(C(F)(F)F)cn2)C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C18H22F3N3O6S/c1-10-16(11(2)30-24-10)31(27,28)23-8-17(5-13(25)14(26)6-17)9-29-15-4-3-12(7-22-15)18(19,20)21/h3-4,7,13-14,23,25-26H,5-6,8-9H2,1-2H3/t13-,14+,17?
InChIKeyUYQXQXHGANDSIH-VMZNBEPHSA-N
XLogP1.56
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4R)-3,4-dihydroxy-1-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentyl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The IUPAC name of N-[[(3S,4R)-3,4-dihydroxy-1-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentyl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (CID 75367862) is N-[[(3S,4R)-3,4-dihydroxy-1-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentyl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for N-[[(3S,4R)-3,4-dihydroxy-1-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentyl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The canonical SMILES for N-[[(3S,4R)-3,4-dihydroxy-1-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentyl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is Cc1noc(C)c1S(=O)(=O)NCC1(COc2ccc(C(F)(F)F)cn2)C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of N-[[(3S,4R)-3,4-dihydroxy-1-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentyl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The InChIKey is UYQXQXHGANDSIH-VMZNBEPHSA-N. The full InChI is InChI=1S/C18H22F3N3O6S/c1-10-16(11(2)30-24-10)31(27,28)23-8-17(5-13(25)14(26)6-17)9-29-15-4-3-12(7-22-15)18(19,20)21/h3-4,7,13-14,23,25-26H,5-6,8-9H2,1-2H3/t13-,14+,17?.
What are the key properties of N-[[(3S,4R)-3,4-dihydroxy-1-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentyl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
N-[[(3S,4R)-3,4-dihydroxy-1-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentyl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 465.45 g/mol, XLogP of 1.56, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4R)-3,4-dihydroxy-1-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentyl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 75367862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).