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

C33H32F3N5O3S — CID 66587934

IUPAC3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(Nc3cccc(C(F)(F)F)c3)ncn2)c1
InChIInChI=1S/C33H32F3N5O3S/c34-33(35,36)24-8-5-9-25(17-24)39-30-19-29(37-21-38-30)27-18-26(41-13-2-1-3-14-41)10-11-28(27)40-32(44)23-7-4-6-22(16-23)20-45-15-12-31(42)43/h4-11,16-19,21H,1-3,12-15,20H2,(H,40,44)(H,42,43)(H,37,38,39)
InChIKeyLPVCUORKYLOLJD-UHFFFAOYSA-N
MW635.71 g/mol
LogP7.86
Rot. Bonds11

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

3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (PubChem CID 66587934) has the molecular formula C33H32F3N5O3S and a molecular weight of 635.71 g/mol. Its IUPAC name is 3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
PubChem CID66587934
Molecular FormulaC33H32F3N5O3S
Molecular Weight635.71 g/mol
Exact Mass635.22
IUPAC Name3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(Nc3cccc(C(F)(F)F)c3)ncn2)c1
InChIInChI=1S/C33H32F3N5O3S/c34-33(35,36)24-8-5-9-25(17-24)39-30-19-29(37-21-38-30)27-18-26(41-13-2-1-3-14-41)10-11-28(27)40-32(44)23-7-4-6-22(16-23)20-45-15-12-31(42)43/h4-11,16-19,21H,1-3,12-15,20H2,(H,40,44)(H,42,43)(H,37,38,39)
InChIKeyLPVCUORKYLOLJD-UHFFFAOYSA-N
XLogP7.86
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.71
LogP ≤ 57.86
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-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (CID 66587934) is 3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is O=C(O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(Nc3cccc(C(F)(F)F)c3)ncn2)c1.
What is the InChIKey of 3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The InChIKey is LPVCUORKYLOLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N5O3S/c34-33(35,36)24-8-5-9-25(17-24)39-30-19-29(37-21-38-30)27-18-26(41-13-2-1-3-14-41)10-11-28(27)40-32(44)23-7-4-6-22(16-23)20-45-15-12-31(42)43/h4-11,16-19,21H,1-3,12-15,20H2,(H,40,44)(H,42,43)(H,37,38,39).
What are the key properties of 3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 635.71 g/mol, XLogP of 7.86, 11 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-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 66587934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).