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

C27H31F3N6O3S — CID 170282305

IUPAC(3S,4R)-1-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol
SMILESCN1CCN(c2ccc(-c3ccc(S(=O)(=O)N4CC[C@@H](Nc5ccc(C(F)(F)F)cn5)[C@@H](O)C4)cc3)cn2)CC1
InChIInChI=1S/C27H31F3N6O3S/c1-34-12-14-35(15-13-34)26-9-4-20(16-32-26)19-2-6-22(7-3-19)40(38,39)36-11-10-23(24(37)18-36)33-25-8-5-21(17-31-25)27(28,29)30/h2-9,16-17,23-24,37H,10-15,18H2,1H3,(H,31,33)/t23-,24+/m1/s1
InChIKeyOAGONOZOPZJUAG-RPWUZVMVSA-N
MW576.65 g/mol
LogP3.15
Rot. Bonds6

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

(3S,4R)-1-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol (PubChem CID 170282305) has the molecular formula C27H31F3N6O3S and a molecular weight of 576.65 g/mol. Its IUPAC name is (3S,4R)-1-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol
PubChem CID170282305
Molecular FormulaC27H31F3N6O3S
Molecular Weight576.65 g/mol
Exact Mass576.21
IUPAC Name(3S,4R)-1-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol
SMILESCN1CCN(c2ccc(-c3ccc(S(=O)(=O)N4CC[C@@H](Nc5ccc(C(F)(F)F)cn5)[C@@H](O)C4)cc3)cn2)CC1
InChIInChI=1S/C27H31F3N6O3S/c1-34-12-14-35(15-13-34)26-9-4-20(16-32-26)19-2-6-22(7-3-19)40(38,39)36-11-10-23(24(37)18-36)33-25-8-5-21(17-31-25)27(28,29)30/h2-9,16-17,23-24,37H,10-15,18H2,1H3,(H,31,33)/t23-,24+/m1/s1
InChIKeyOAGONOZOPZJUAG-RPWUZVMVSA-N
XLogP3.15
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.65
LogP ≤ 53.15
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-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol?
The IUPAC name of (3S,4R)-1-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol (CID 170282305) is (3S,4R)-1-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol?
The canonical SMILES for (3S,4R)-1-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol is CN1CCN(c2ccc(-c3ccc(S(=O)(=O)N4CC[C@@H](Nc5ccc(C(F)(F)F)cn5)[C@@H](O)C4)cc3)cn2)CC1.
What is the InChIKey of (3S,4R)-1-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol?
The InChIKey is OAGONOZOPZJUAG-RPWUZVMVSA-N. The full InChI is InChI=1S/C27H31F3N6O3S/c1-34-12-14-35(15-13-34)26-9-4-20(16-32-26)19-2-6-22(7-3-19)40(38,39)36-11-10-23(24(37)18-36)33-25-8-5-21(17-31-25)27(28,29)30/h2-9,16-17,23-24,37H,10-15,18H2,1H3,(H,31,33)/t23-,24+/m1/s1.
What are the key properties of (3S,4R)-1-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol?
(3S,4R)-1-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol has a molecular weight of 576.65 g/mol, XLogP of 3.15, 6 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-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol is sourced from PubChem (CID 170282305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).