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

C35H36F3N5O3S — CID 66588123

IUPAC3-[[3-[[4-piperidin-1-yl-2-[6-[1-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
SMILESCC(Nc1cc(-c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(CSCCC(=O)O)c2)ncn1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C35H36F3N5O3S/c1-23(25-8-6-10-27(18-25)35(36,37)38)41-32-20-31(39-22-40-32)29-19-28(43-14-3-2-4-15-43)11-12-30(29)42-34(46)26-9-5-7-24(17-26)21-47-16-13-33(44)45/h5-12,17-20,22-23H,2-4,13-16,21H2,1H3,(H,42,46)(H,44,45)(H,39,40,41)
InChIKeyPVFZANFSRHICDT-UHFFFAOYSA-N
MW663.77 g/mol
LogP8.29
Rot. Bonds12

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

3-[[3-[[4-piperidin-1-yl-2-[6-[1-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (PubChem CID 66588123) 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-[1-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-[[4-piperidin-1-yl-2-[6-[1-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
PubChem CID66588123
Molecular FormulaC35H36F3N5O3S
Molecular Weight663.77 g/mol
Exact Mass663.25
IUPAC Name3-[[3-[[4-piperidin-1-yl-2-[6-[1-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
SMILESCC(Nc1cc(-c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(CSCCC(=O)O)c2)ncn1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C35H36F3N5O3S/c1-23(25-8-6-10-27(18-25)35(36,37)38)41-32-20-31(39-22-40-32)29-19-28(43-14-3-2-4-15-43)11-12-30(29)42-34(46)26-9-5-7-24(17-26)21-47-16-13-33(44)45/h5-12,17-20,22-23H,2-4,13-16,21H2,1H3,(H,42,46)(H,44,45)(H,39,40,41)
InChIKeyPVFZANFSRHICDT-UHFFFAOYSA-N
XLogP8.29
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.77
LogP ≤ 58.29
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-[1-[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-[1-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (CID 66588123) is 3-[[3-[[4-piperidin-1-yl-2-[6-[1-[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-[1-[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-[1-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is CC(Nc1cc(-c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(CSCCC(=O)O)c2)ncn1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[[3-[[4-piperidin-1-yl-2-[6-[1-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The InChIKey is PVFZANFSRHICDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N5O3S/c1-23(25-8-6-10-27(18-25)35(36,37)38)41-32-20-31(39-22-40-32)29-19-28(43-14-3-2-4-15-43)11-12-30(29)42-34(46)26-9-5-7-24(17-26)21-47-16-13-33(44)45/h5-12,17-20,22-23H,2-4,13-16,21H2,1H3,(H,42,46)(H,44,45)(H,39,40,41).
What are the key properties of 3-[[3-[[4-piperidin-1-yl-2-[6-[1-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
3-[[3-[[4-piperidin-1-yl-2-[6-[1-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 663.77 g/mol, XLogP of 8.29, 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-[1-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 66588123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).