(1R,2S,3R,4R)-4-(6-morpholin-4-yl-3-pyridinyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentane-1,2-diol

C22H26F3N3O3 — CID 75536128

IUPAC(1R,2S,3R,4R)-4-(6-morpholin-4-yl-3-pyridinyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentane-1,2-diol
SMILESO[C@H]1[C@H](NCc2cccc(C(F)(F)F)c2)[C@@H](c2ccc(N3CCOCC3)nc2)C[C@H]1O
InChIInChI=1S/C22H26F3N3O3/c23-22(24,25)16-3-1-2-14(10-16)12-27-20-17(11-18(29)21(20)30)15-4-5-19(26-13-15)28-6-8-31-9-7-28/h1-5,10,13,17-18,20-21,27,29-30H,6-9,11-12H2/t17-,18-,20-,21-/m1/s1
InChIKeyLITJKCIJQHSQQQ-VURPSTOHSA-N
MW437.46 g/mol
LogP2.30
Rot. Bonds5

About (1R,2S,3R,4R)-4-(6-morpholin-4-yl-3-pyridinyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentane-1,2-diol

(1R,2S,3R,4R)-4-(6-morpholin-4-yl-3-pyridinyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentane-1,2-diol (PubChem CID 75536128) has the molecular formula C22H26F3N3O3 and a molecular weight of 437.46 g/mol. Its IUPAC name is (1R,2S,3R,4R)-4-(6-morpholin-4-yl-3-pyridinyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,4R)-4-(6-morpholin-4-yl-3-pyridinyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentane-1,2-diol
PubChem CID75536128
Molecular FormulaC22H26F3N3O3
Molecular Weight437.46 g/mol
Exact Mass437.19
IUPAC Name(1R,2S,3R,4R)-4-(6-morpholin-4-yl-3-pyridinyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentane-1,2-diol
SMILESO[C@H]1[C@H](NCc2cccc(C(F)(F)F)c2)[C@@H](c2ccc(N3CCOCC3)nc2)C[C@H]1O
InChIInChI=1S/C22H26F3N3O3/c23-22(24,25)16-3-1-2-14(10-16)12-27-20-17(11-18(29)21(20)30)15-4-5-19(26-13-15)28-6-8-31-9-7-28/h1-5,10,13,17-18,20-21,27,29-30H,6-9,11-12H2/t17-,18-,20-,21-/m1/s1
InChIKeyLITJKCIJQHSQQQ-VURPSTOHSA-N
XLogP2.30
TPSA77.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-4-(6-morpholin-4-yl-3-pyridinyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,4R)-4-(6-morpholin-4-yl-3-pyridinyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentane-1,2-diol (CID 75536128) is (1R,2S,3R,4R)-4-(6-morpholin-4-yl-3-pyridinyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,4R)-4-(6-morpholin-4-yl-3-pyridinyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,4R)-4-(6-morpholin-4-yl-3-pyridinyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentane-1,2-diol is O[C@H]1[C@H](NCc2cccc(C(F)(F)F)c2)[C@@H](c2ccc(N3CCOCC3)nc2)C[C@H]1O.
What is the InChIKey of (1R,2S,3R,4R)-4-(6-morpholin-4-yl-3-pyridinyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentane-1,2-diol?
The InChIKey is LITJKCIJQHSQQQ-VURPSTOHSA-N. The full InChI is InChI=1S/C22H26F3N3O3/c23-22(24,25)16-3-1-2-14(10-16)12-27-20-17(11-18(29)21(20)30)15-4-5-19(26-13-15)28-6-8-31-9-7-28/h1-5,10,13,17-18,20-21,27,29-30H,6-9,11-12H2/t17-,18-,20-,21-/m1/s1.
What are the key properties of (1R,2S,3R,4R)-4-(6-morpholin-4-yl-3-pyridinyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentane-1,2-diol?
(1R,2S,3R,4R)-4-(6-morpholin-4-yl-3-pyridinyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentane-1,2-diol has a molecular weight of 437.46 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-4-(6-morpholin-4-yl-3-pyridinyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentane-1,2-diol is sourced from PubChem (CID 75536128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).