(3R,4R)-4-(2,5-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]piperidin-3-amine;4-methylbenzenesulfonic acid

C36H47F2N7O5S — CID 87071741

IUPAC(3R,4R)-4-(2,5-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]piperidin-3-amine;4-methylbenzenesulfonic acid
SMILESCC(C)c1noc(N2CCC([C@H](C)CCOc3cnc(N4CC[C@H](c5cc(F)ccc5F)[C@@H](N)C4)nc3)CC2)n1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C29H39F2N7O2.C7H8O3S/c1-18(2)27-35-29(40-36-27)37-10-6-20(7-11-37)19(3)9-13-39-22-15-33-28(34-16-22)38-12-8-23(26(32)17-38)24-14-21(30)4-5-25(24)31;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,14-16,18-20,23,26H,6-13,17,32H2,1-3H3;2-5H,1H3,(H,8,9,10)/t19-,23-,26+;/m1./s1
InChIKeyOFHLWMGLCPUAJX-IXZRPRTLSA-N
MW727.88 g/mol
LogP6.15
Rot. Bonds10

About (3R,4R)-4-(2,5-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]piperidin-3-amine;4-methylbenzenesulfonic acid

(3R,4R)-4-(2,5-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]piperidin-3-amine;4-methylbenzenesulfonic acid (PubChem CID 87071741) has the molecular formula C36H47F2N7O5S and a molecular weight of 727.88 g/mol. Its IUPAC name is (3R,4R)-4-(2,5-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]piperidin-3-amine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name(3R,4R)-4-(2,5-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]piperidin-3-amine;4-methylbenzenesulfonic acid
PubChem CID87071741
Molecular FormulaC36H47F2N7O5S
Molecular Weight727.88 g/mol
Exact Mass727.33
IUPAC Name(3R,4R)-4-(2,5-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]piperidin-3-amine;4-methylbenzenesulfonic acid
SMILESCC(C)c1noc(N2CCC([C@H](C)CCOc3cnc(N4CC[C@H](c5cc(F)ccc5F)[C@@H](N)C4)nc3)CC2)n1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C29H39F2N7O2.C7H8O3S/c1-18(2)27-35-29(40-36-27)37-10-6-20(7-11-37)19(3)9-13-39-22-15-33-28(34-16-22)38-12-8-23(26(32)17-38)24-14-21(30)4-5-25(24)31;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,14-16,18-20,23,26H,6-13,17,32H2,1-3H3;2-5H,1H3,(H,8,9,10)/t19-,23-,26+;/m1./s1
InChIKeyOFHLWMGLCPUAJX-IXZRPRTLSA-N
XLogP6.15
TPSA160.80 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500727.88
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(2,5-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]piperidin-3-amine;4-methylbenzenesulfonic acid?
The IUPAC name of (3R,4R)-4-(2,5-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]piperidin-3-amine;4-methylbenzenesulfonic acid (CID 87071741) is (3R,4R)-4-(2,5-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]piperidin-3-amine;4-methylbenzenesulfonic acid.
What is the SMILES notation for (3R,4R)-4-(2,5-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]piperidin-3-amine;4-methylbenzenesulfonic acid?
The canonical SMILES for (3R,4R)-4-(2,5-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]piperidin-3-amine;4-methylbenzenesulfonic acid is CC(C)c1noc(N2CCC([C@H](C)CCOc3cnc(N4CC[C@H](c5cc(F)ccc5F)[C@@H](N)C4)nc3)CC2)n1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of (3R,4R)-4-(2,5-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]piperidin-3-amine;4-methylbenzenesulfonic acid?
The InChIKey is OFHLWMGLCPUAJX-IXZRPRTLSA-N. The full InChI is InChI=1S/C29H39F2N7O2.C7H8O3S/c1-18(2)27-35-29(40-36-27)37-10-6-20(7-11-37)19(3)9-13-39-22-15-33-28(34-16-22)38-12-8-23(26(32)17-38)24-14-21(30)4-5-25(24)31;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,14-16,18-20,23,26H,6-13,17,32H2,1-3H3;2-5H,1H3,(H,8,9,10)/t19-,23-,26+;/m1./s1.
What are the key properties of (3R,4R)-4-(2,5-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]piperidin-3-amine;4-methylbenzenesulfonic acid?
(3R,4R)-4-(2,5-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]piperidin-3-amine;4-methylbenzenesulfonic acid has a molecular weight of 727.88 g/mol, XLogP of 6.15, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(2,5-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]piperidin-3-amine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 87071741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).