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

C35H33F3N4O4S — CID 56966291

IUPAC3-[[3-[[4-pyrrolidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C35H33F3N4O4S/c36-35(37,38)27-8-4-5-23(18-27)21-40-33(45)26-11-13-39-31(19-26)29-20-28(42-14-1-2-15-42)9-10-30(29)41-34(46)25-7-3-6-24(17-25)22-47-16-12-32(43)44/h3-11,13,17-20H,1-2,12,14-16,21-22H2,(H,40,45)(H,41,46)(H,43,44)
InChIKeyMBJAXWUACCDUOC-UHFFFAOYSA-N
MW662.73 g/mol
LogP7.26
Rot. Bonds12

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

3-[[3-[[4-pyrrolidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (PubChem CID 56966291) has the molecular formula C35H33F3N4O4S and a molecular weight of 662.73 g/mol. Its IUPAC name is 3-[[3-[[4-pyrrolidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-[[4-pyrrolidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
PubChem CID56966291
Molecular FormulaC35H33F3N4O4S
Molecular Weight662.73 g/mol
Exact Mass662.22
IUPAC Name3-[[3-[[4-pyrrolidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C35H33F3N4O4S/c36-35(37,38)27-8-4-5-23(18-27)21-40-33(45)26-11-13-39-31(19-26)29-20-28(42-14-1-2-15-42)9-10-30(29)41-34(46)25-7-3-6-24(17-25)22-47-16-12-32(43)44/h3-11,13,17-20H,1-2,12,14-16,21-22H2,(H,40,45)(H,41,46)(H,43,44)
InChIKeyMBJAXWUACCDUOC-UHFFFAOYSA-N
XLogP7.26
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.73
LogP ≤ 57.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-pyrrolidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[3-[[4-pyrrolidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (CID 56966291) is 3-[[3-[[4-pyrrolidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-[[4-pyrrolidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-[[4-pyrrolidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is O=C(O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.
What is the InChIKey of 3-[[3-[[4-pyrrolidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The InChIKey is MBJAXWUACCDUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N4O4S/c36-35(37,38)27-8-4-5-23(18-27)21-40-33(45)26-11-13-39-31(19-26)29-20-28(42-14-1-2-15-42)9-10-30(29)41-34(46)25-7-3-6-24(17-25)22-47-16-12-32(43)44/h3-11,13,17-20H,1-2,12,14-16,21-22H2,(H,40,45)(H,41,46)(H,43,44).
What are the key properties of 3-[[3-[[4-pyrrolidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
3-[[3-[[4-pyrrolidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 662.73 g/mol, XLogP of 7.26, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[4-pyrrolidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 56966291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).