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

C17H18F3N3O5 — CID 75367860

IUPACN-[[(3S,4R)-3,4-dihydroxy-1-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentyl]methyl]-1,2-oxazole-5-carboxamide
SMILESO=C(NCC1(COc2ccc(C(F)(F)F)cn2)C[C@@H](O)[C@@H](O)C1)c1ccno1
InChIInChI=1S/C17H18F3N3O5/c18-17(19,20)10-1-2-14(21-7-10)27-9-16(5-11(24)12(25)6-16)8-22-15(26)13-3-4-23-28-13/h1-4,7,11-12,24-25H,5-6,8-9H2,(H,22,26)/t11-,12+,16?
InChIKeyBATDSKMMIJZSAY-HBBFGDNQSA-N
MW401.34 g/mol
LogP1.40
Rot. Bonds6

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

N-[[(3S,4R)-3,4-dihydroxy-1-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentyl]methyl]-1,2-oxazole-5-carboxamide (PubChem CID 75367860) has the molecular formula C17H18F3N3O5 and a molecular weight of 401.34 g/mol. Its IUPAC name is N-[[(3S,4R)-3,4-dihydroxy-1-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentyl]methyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(3S,4R)-3,4-dihydroxy-1-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentyl]methyl]-1,2-oxazole-5-carboxamide
PubChem CID75367860
Molecular FormulaC17H18F3N3O5
Molecular Weight401.34 g/mol
Exact Mass401.12
IUPAC NameN-[[(3S,4R)-3,4-dihydroxy-1-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentyl]methyl]-1,2-oxazole-5-carboxamide
SMILESO=C(NCC1(COc2ccc(C(F)(F)F)cn2)C[C@@H](O)[C@@H](O)C1)c1ccno1
InChIInChI=1S/C17H18F3N3O5/c18-17(19,20)10-1-2-14(21-7-10)27-9-16(5-11(24)12(25)6-16)8-22-15(26)13-3-4-23-28-13/h1-4,7,11-12,24-25H,5-6,8-9H2,(H,22,26)/t11-,12+,16?
InChIKeyBATDSKMMIJZSAY-HBBFGDNQSA-N
XLogP1.40
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[[(3S,4R)-3,4-dihydroxy-1-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentyl]methyl]-1,2-oxazole-5-carboxamide (CID 75367860) is N-[[(3S,4R)-3,4-dihydroxy-1-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentyl]methyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[[(3S,4R)-3,4-dihydroxy-1-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentyl]methyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[[(3S,4R)-3,4-dihydroxy-1-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentyl]methyl]-1,2-oxazole-5-carboxamide is O=C(NCC1(COc2ccc(C(F)(F)F)cn2)C[C@@H](O)[C@@H](O)C1)c1ccno1.
What is the InChIKey of N-[[(3S,4R)-3,4-dihydroxy-1-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentyl]methyl]-1,2-oxazole-5-carboxamide?
The InChIKey is BATDSKMMIJZSAY-HBBFGDNQSA-N. The full InChI is InChI=1S/C17H18F3N3O5/c18-17(19,20)10-1-2-14(21-7-10)27-9-16(5-11(24)12(25)6-16)8-22-15(26)13-3-4-23-28-13/h1-4,7,11-12,24-25H,5-6,8-9H2,(H,22,26)/t11-,12+,16?.
What are the key properties of N-[[(3S,4R)-3,4-dihydroxy-1-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentyl]methyl]-1,2-oxazole-5-carboxamide?
N-[[(3S,4R)-3,4-dihydroxy-1-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentyl]methyl]-1,2-oxazole-5-carboxamide has a molecular weight of 401.34 g/mol, XLogP of 1.40, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 75367860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).