(3S,4R)-1-[4-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol

C27H33F3N6O3S — CID 170282317

IUPAC(3S,4R)-1-[4-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol
SMILESCN(C)CCN(C)c1ccc(-c2ccc(S(=O)(=O)N3CC[C@@H](Nc4ccc(C(F)(F)F)cn4)[C@@H](O)C3)cc2)cn1
InChIInChI=1S/C27H33F3N6O3S/c1-34(2)14-15-35(3)26-11-6-20(16-32-26)19-4-8-22(9-5-19)40(38,39)36-13-12-23(24(37)18-36)33-25-10-7-21(17-31-25)27(28,29)30/h4-11,16-17,23-24,37H,12-15,18H2,1-3H3,(H,31,33)/t23-,24+/m1/s1
InChIKeyFERNKROACWLZLT-RPWUZVMVSA-N
MW578.66 g/mol
LogP3.40
Rot. Bonds9

About (3S,4R)-1-[4-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol

(3S,4R)-1-[4-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol (PubChem CID 170282317) has the molecular formula C27H33F3N6O3S and a molecular weight of 578.66 g/mol. Its IUPAC name is (3S,4R)-1-[4-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[4-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol
PubChem CID170282317
Molecular FormulaC27H33F3N6O3S
Molecular Weight578.66 g/mol
Exact Mass578.23
IUPAC Name(3S,4R)-1-[4-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol
SMILESCN(C)CCN(C)c1ccc(-c2ccc(S(=O)(=O)N3CC[C@@H](Nc4ccc(C(F)(F)F)cn4)[C@@H](O)C3)cc2)cn1
InChIInChI=1S/C27H33F3N6O3S/c1-34(2)14-15-35(3)26-11-6-20(16-32-26)19-4-8-22(9-5-19)40(38,39)36-13-12-23(24(37)18-36)33-25-10-7-21(17-31-25)27(28,29)30/h4-11,16-17,23-24,37H,12-15,18H2,1-3H3,(H,31,33)/t23-,24+/m1/s1
InChIKeyFERNKROACWLZLT-RPWUZVMVSA-N
XLogP3.40
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.66
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[4-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol?
The IUPAC name of (3S,4R)-1-[4-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol (CID 170282317) is (3S,4R)-1-[4-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[4-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol?
The canonical SMILES for (3S,4R)-1-[4-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol is CN(C)CCN(C)c1ccc(-c2ccc(S(=O)(=O)N3CC[C@@H](Nc4ccc(C(F)(F)F)cn4)[C@@H](O)C3)cc2)cn1.
What is the InChIKey of (3S,4R)-1-[4-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol?
The InChIKey is FERNKROACWLZLT-RPWUZVMVSA-N. The full InChI is InChI=1S/C27H33F3N6O3S/c1-34(2)14-15-35(3)26-11-6-20(16-32-26)19-4-8-22(9-5-19)40(38,39)36-13-12-23(24(37)18-36)33-25-10-7-21(17-31-25)27(28,29)30/h4-11,16-17,23-24,37H,12-15,18H2,1-3H3,(H,31,33)/t23-,24+/m1/s1.
What are the key properties of (3S,4R)-1-[4-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol?
(3S,4R)-1-[4-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol has a molecular weight of 578.66 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[4-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol is sourced from PubChem (CID 170282317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).