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

C35H34F3N5O4S — CID 56649421

IUPAC3-[[3-[[4-piperidin-1-yl-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3ccc(C(F)(F)F)nc3)ccn2)c1
InChIInChI=1S/C35H34F3N5O4S/c36-35(37,38)31-10-7-24(20-40-31)21-41-33(46)26-11-13-39-30(18-26)28-19-27(43-14-2-1-3-15-43)8-9-29(28)42-34(47)25-6-4-5-23(17-25)22-48-16-12-32(44)45/h4-11,13,17-20H,1-3,12,14-16,21-22H2,(H,41,46)(H,42,47)(H,44,45)
InChIKeyARTJYCOQGMPTHN-UHFFFAOYSA-N
MW677.75 g/mol
LogP7.04
Rot. Bonds12

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

3-[[3-[[4-piperidin-1-yl-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (PubChem CID 56649421) has the molecular formula C35H34F3N5O4S and a molecular weight of 677.75 g/mol. Its IUPAC name is 3-[[3-[[4-piperidin-1-yl-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-[[4-piperidin-1-yl-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
PubChem CID56649421
Molecular FormulaC35H34F3N5O4S
Molecular Weight677.75 g/mol
Exact Mass677.23
IUPAC Name3-[[3-[[4-piperidin-1-yl-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3ccc(C(F)(F)F)nc3)ccn2)c1
InChIInChI=1S/C35H34F3N5O4S/c36-35(37,38)31-10-7-24(20-40-31)21-41-33(46)26-11-13-39-30(18-26)28-19-27(43-14-2-1-3-15-43)8-9-29(28)42-34(47)25-6-4-5-23(17-25)22-48-16-12-32(44)45/h4-11,13,17-20H,1-3,12,14-16,21-22H2,(H,41,46)(H,42,47)(H,44,45)
InChIKeyARTJYCOQGMPTHN-UHFFFAOYSA-N
XLogP7.04
TPSA124.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.75
LogP ≤ 57.04
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-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[3-[[4-piperidin-1-yl-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (CID 56649421) is 3-[[3-[[4-piperidin-1-yl-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-[[4-piperidin-1-yl-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-[[4-piperidin-1-yl-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is O=C(O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3ccc(C(F)(F)F)nc3)ccn2)c1.
What is the InChIKey of 3-[[3-[[4-piperidin-1-yl-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The InChIKey is ARTJYCOQGMPTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N5O4S/c36-35(37,38)31-10-7-24(20-40-31)21-41-33(46)26-11-13-39-30(18-26)28-19-27(43-14-2-1-3-15-43)8-9-29(28)42-34(47)25-6-4-5-23(17-25)22-48-16-12-32(44)45/h4-11,13,17-20H,1-3,12,14-16,21-22H2,(H,41,46)(H,42,47)(H,44,45).
What are the key properties of 3-[[3-[[4-piperidin-1-yl-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
3-[[3-[[4-piperidin-1-yl-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 677.75 g/mol, XLogP of 7.04, 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-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 56649421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).