cis-(1S,2R)-4-[(cyclobutylamino)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol

C17H23F3N2O3 — CID 75367913

IUPACcis-(1S,2R)-4-[(cyclobutylamino)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol
SMILESO[C@@H]1CC(CNC2CCC2)(COc2ccc(C(F)(F)F)cn2)C[C@@H]1O
InChIInChI=1S/C17H23F3N2O3/c18-17(19,20)11-4-5-15(21-8-11)25-10-16(6-13(23)14(24)7-16)9-22-12-2-1-3-12/h4-5,8,12-14,22-24H,1-3,6-7,9-10H2/t13-,14+,16?
InChIKeyHNQKQLNLWIATGV-MZBDJJRSSA-N
MW360.38 g/mol
LogP2.12
Rot. Bonds6

About cis-(1S,2R)-4-[(cyclobutylamino)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol

cis-(1S,2R)-4-[(cyclobutylamino)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol (PubChem CID 75367913) has the molecular formula C17H23F3N2O3 and a molecular weight of 360.38 g/mol. Its IUPAC name is cis-(1S,2R)-4-[(cyclobutylamino)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol.

Molecular Properties

Compound Namecis-(1S,2R)-4-[(cyclobutylamino)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol
PubChem CID75367913
Molecular FormulaC17H23F3N2O3
Molecular Weight360.38 g/mol
Exact Mass360.17
IUPAC Namecis-(1S,2R)-4-[(cyclobutylamino)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol
SMILESO[C@@H]1CC(CNC2CCC2)(COc2ccc(C(F)(F)F)cn2)C[C@@H]1O
InChIInChI=1S/C17H23F3N2O3/c18-17(19,20)11-4-5-15(21-8-11)25-10-16(6-13(23)14(24)7-16)9-22-12-2-1-3-12/h4-5,8,12-14,22-24H,1-3,6-7,9-10H2/t13-,14+,16?
InChIKeyHNQKQLNLWIATGV-MZBDJJRSSA-N
XLogP2.12
TPSA74.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-4-[(cyclobutylamino)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol?
The IUPAC name of cis-(1S,2R)-4-[(cyclobutylamino)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol (CID 75367913) is cis-(1S,2R)-4-[(cyclobutylamino)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol.
What is the SMILES notation for cis-(1S,2R)-4-[(cyclobutylamino)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol?
The canonical SMILES for cis-(1S,2R)-4-[(cyclobutylamino)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol is O[C@@H]1CC(CNC2CCC2)(COc2ccc(C(F)(F)F)cn2)C[C@@H]1O.
What is the InChIKey of cis-(1S,2R)-4-[(cyclobutylamino)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol?
The InChIKey is HNQKQLNLWIATGV-MZBDJJRSSA-N. The full InChI is InChI=1S/C17H23F3N2O3/c18-17(19,20)11-4-5-15(21-8-11)25-10-16(6-13(23)14(24)7-16)9-22-12-2-1-3-12/h4-5,8,12-14,22-24H,1-3,6-7,9-10H2/t13-,14+,16?.
What are the key properties of cis-(1S,2R)-4-[(cyclobutylamino)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol?
cis-(1S,2R)-4-[(cyclobutylamino)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol has a molecular weight of 360.38 g/mol, XLogP of 2.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-4-[(cyclobutylamino)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol is sourced from PubChem (CID 75367913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).