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

C19H27F3N2O3 — CID 75367926

IUPACcis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol
SMILESO[C@@H]1CC(CNCC2CCCC2)(COc2ccc(C(F)(F)F)cn2)C[C@@H]1O
InChIInChI=1S/C19H27F3N2O3/c20-19(21,22)14-5-6-17(24-10-14)27-12-18(7-15(25)16(26)8-18)11-23-9-13-3-1-2-4-13/h5-6,10,13,15-16,23,25-26H,1-4,7-9,11-12H2/t15-,16+,18?
InChIKeyZCRBINUTNYOHSW-BYICEURKSA-N
MW388.43 g/mol
LogP2.76
Rot. Bonds7

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

cis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol (PubChem CID 75367926) has the molecular formula C19H27F3N2O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is cis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol.

Molecular Properties

Compound Namecis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol
PubChem CID75367926
Molecular FormulaC19H27F3N2O3
Molecular Weight388.43 g/mol
Exact Mass388.20
IUPAC Namecis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol
SMILESO[C@@H]1CC(CNCC2CCCC2)(COc2ccc(C(F)(F)F)cn2)C[C@@H]1O
InChIInChI=1S/C19H27F3N2O3/c20-19(21,22)14-5-6-17(24-10-14)27-12-18(7-15(25)16(26)8-18)11-23-9-13-3-1-2-4-13/h5-6,10,13,15-16,23,25-26H,1-4,7-9,11-12H2/t15-,16+,18?
InChIKeyZCRBINUTNYOHSW-BYICEURKSA-N
XLogP2.76
TPSA74.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.76
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-[(cyclopentylmethylamino)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol?
The IUPAC name of cis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol (CID 75367926) is cis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol.
What is the SMILES notation for cis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol?
The canonical SMILES for cis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol is O[C@@H]1CC(CNCC2CCCC2)(COc2ccc(C(F)(F)F)cn2)C[C@@H]1O.
What is the InChIKey of cis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol?
The InChIKey is ZCRBINUTNYOHSW-BYICEURKSA-N. The full InChI is InChI=1S/C19H27F3N2O3/c20-19(21,22)14-5-6-17(24-10-14)27-12-18(7-15(25)16(26)8-18)11-23-9-13-3-1-2-4-13/h5-6,10,13,15-16,23,25-26H,1-4,7-9,11-12H2/t15-,16+,18?.
What are the key properties of cis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol?
cis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol has a molecular weight of 388.43 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol is sourced from PubChem (CID 75367926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).