3-[[3-[[4-piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid

C35H36F3N5O3S — CID 56649422

IUPAC3-[[3-[[4-piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(NCCc3cccc(C(F)(F)F)c3)ncn2)c1
InChIInChI=1S/C35H36F3N5O3S/c36-35(37,38)27-9-5-6-24(19-27)12-14-39-32-21-31(40-23-41-32)29-20-28(43-15-2-1-3-16-43)10-11-30(29)42-34(46)26-8-4-7-25(18-26)22-47-17-13-33(44)45/h4-11,18-21,23H,1-3,12-17,22H2,(H,42,46)(H,44,45)(H,39,40,41)
InChIKeyAXYXGFWKGGCPSB-UHFFFAOYSA-N
MW663.77 g/mol
LogP7.77
Rot. Bonds13

About 3-[[3-[[4-piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid

3-[[3-[[4-piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (PubChem CID 56649422) has the molecular formula C35H36F3N5O3S and a molecular weight of 663.77 g/mol. Its IUPAC name is 3-[[3-[[4-piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-[[4-piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
PubChem CID56649422
Molecular FormulaC35H36F3N5O3S
Molecular Weight663.77 g/mol
Exact Mass663.25
IUPAC Name3-[[3-[[4-piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(NCCc3cccc(C(F)(F)F)c3)ncn2)c1
InChIInChI=1S/C35H36F3N5O3S/c36-35(37,38)27-9-5-6-24(19-27)12-14-39-32-21-31(40-23-41-32)29-20-28(43-15-2-1-3-16-43)10-11-30(29)42-34(46)26-8-4-7-25(18-26)22-47-17-13-33(44)45/h4-11,18-21,23H,1-3,12-17,22H2,(H,42,46)(H,44,45)(H,39,40,41)
InChIKeyAXYXGFWKGGCPSB-UHFFFAOYSA-N
XLogP7.77
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.77
LogP ≤ 57.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[4-piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[3-[[4-piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (CID 56649422) is 3-[[3-[[4-piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-[[4-piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-[[4-piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is O=C(O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(NCCc3cccc(C(F)(F)F)c3)ncn2)c1.
What is the InChIKey of 3-[[3-[[4-piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The InChIKey is AXYXGFWKGGCPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N5O3S/c36-35(37,38)27-9-5-6-24(19-27)12-14-39-32-21-31(40-23-41-32)29-20-28(43-15-2-1-3-16-43)10-11-30(29)42-34(46)26-8-4-7-25(18-26)22-47-17-13-33(44)45/h4-11,18-21,23H,1-3,12-17,22H2,(H,42,46)(H,44,45)(H,39,40,41).
What are the key properties of 3-[[3-[[4-piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
3-[[3-[[4-piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 663.77 g/mol, XLogP of 7.77, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[4-piperidin-1-yl-2-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 56649422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).