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

C34H34F3N5O3S — CID 56967018

IUPAC3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(NCc3cccc(C(F)(F)F)c3)ncn2)c1
InChIInChI=1S/C34H34F3N5O3S/c35-34(36,37)26-9-5-6-23(17-26)20-38-31-19-30(39-22-40-31)28-18-27(42-13-2-1-3-14-42)10-11-29(28)41-33(45)25-8-4-7-24(16-25)21-46-15-12-32(43)44/h4-11,16-19,22H,1-3,12-15,20-21H2,(H,41,45)(H,43,44)(H,38,39,40)
InChIKeyHBVQMBGTQQAVLS-UHFFFAOYSA-N
MW649.74 g/mol
LogP7.72
Rot. Bonds12

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

3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (PubChem CID 56967018) has the molecular formula C34H34F3N5O3S and a molecular weight of 649.74 g/mol. Its IUPAC name is 3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
PubChem CID56967018
Molecular FormulaC34H34F3N5O3S
Molecular Weight649.74 g/mol
Exact Mass649.23
IUPAC Name3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(NCc3cccc(C(F)(F)F)c3)ncn2)c1
InChIInChI=1S/C34H34F3N5O3S/c35-34(36,37)26-9-5-6-23(17-26)20-38-31-19-30(39-22-40-31)28-18-27(42-13-2-1-3-14-42)10-11-29(28)41-33(45)25-8-4-7-24(16-25)21-46-15-12-32(43)44/h4-11,16-19,22H,1-3,12-15,20-21H2,(H,41,45)(H,43,44)(H,38,39,40)
InChIKeyHBVQMBGTQQAVLS-UHFFFAOYSA-N
XLogP7.72
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.74
LogP ≤ 57.72
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)phenyl]methylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (CID 56967018) is 3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methylamino]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)phenyl]methylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is O=C(O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(NCc3cccc(C(F)(F)F)c3)ncn2)c1.
What is the InChIKey of 3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The InChIKey is HBVQMBGTQQAVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F3N5O3S/c35-34(36,37)26-9-5-6-23(17-26)20-38-31-19-30(39-22-40-31)28-18-27(42-13-2-1-3-14-42)10-11-29(28)41-33(45)25-8-4-7-24(16-25)21-46-15-12-32(43)44/h4-11,16-19,22H,1-3,12-15,20-21H2,(H,41,45)(H,43,44)(H,38,39,40).
What are the key properties of 3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 649.74 g/mol, XLogP of 7.72, 12 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)phenyl]methylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 56967018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).