3-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C43H51F3N4O8 — CID 66587495

IUPAC3-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCCN(CC)c1ccc(NC(=O)c2cccc(CCCOCCOCCOCCOCCC(=O)O)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C43H51F3N4O8/c1-3-50(4-2)36-13-14-38(37(29-36)39-28-34(15-17-47-39)41(53)48-30-32-9-6-12-35(27-32)43(44,45)46)49-42(54)33-11-5-8-31(26-33)10-7-18-55-20-22-57-24-25-58-23-21-56-19-16-40(51)52/h5-6,8-9,11-15,17,26-29H,3-4,7,10,16,18-25,30H2,1-2H3,(H,48,53)(H,49,54)(H,51,52)
InChIKeyLPWONOSWQFEPSY-UHFFFAOYSA-N
MW808.89 g/mol
LogP7.27
Rot. Bonds25

About 3-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 66587495) has the molecular formula C43H51F3N4O8 and a molecular weight of 808.89 g/mol. Its IUPAC name is 3-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID66587495
Molecular FormulaC43H51F3N4O8
Molecular Weight808.89 g/mol
Exact Mass808.37
IUPAC Name3-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCCN(CC)c1ccc(NC(=O)c2cccc(CCCOCCOCCOCCOCCC(=O)O)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C43H51F3N4O8/c1-3-50(4-2)36-13-14-38(37(29-36)39-28-34(15-17-47-39)41(53)48-30-32-9-6-12-35(27-32)43(44,45)46)49-42(54)33-11-5-8-31(26-33)10-7-18-55-20-22-57-24-25-58-23-21-56-19-16-40(51)52/h5-6,8-9,11-15,17,26-29H,3-4,7,10,16,18-25,30H2,1-2H3,(H,48,53)(H,49,54)(H,51,52)
InChIKeyLPWONOSWQFEPSY-UHFFFAOYSA-N
XLogP7.27
TPSA148.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.89
LogP ≤ 57.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 66587495) is 3-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid is CCN(CC)c1ccc(NC(=O)c2cccc(CCCOCCOCCOCCOCCC(=O)O)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.
What is the InChIKey of 3-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is LPWONOSWQFEPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51F3N4O8/c1-3-50(4-2)36-13-14-38(37(29-36)39-28-34(15-17-47-39)41(53)48-30-32-9-6-12-35(27-32)43(44,45)46)49-42(54)33-11-5-8-31(26-33)10-7-18-55-20-22-57-24-25-58-23-21-56-19-16-40(51)52/h5-6,8-9,11-15,17,26-29H,3-4,7,10,16,18-25,30H2,1-2H3,(H,48,53)(H,49,54)(H,51,52).
What are the key properties of 3-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 808.89 g/mol, XLogP of 7.27, 25 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 66587495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).