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

C44H51F3N4O8 — CID 66588132

IUPAC3-[2-[2-[2-[3-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOCCOCCOCCCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C44H51F3N4O8/c45-44(46,47)36-11-5-8-33(28-36)31-49-42(54)35-14-16-48-40(29-35)38-30-37(51-17-2-1-3-18-51)12-13-39(38)50-43(55)34-10-4-7-32(27-34)9-6-19-56-21-23-58-25-26-59-24-22-57-20-15-41(52)53/h4-5,7-8,10-14,16,27-30H,1-3,6,9,15,17-26,31H2,(H,49,54)(H,50,55)(H,52,53)
InChIKeySROCRMHGMHXFOJ-UHFFFAOYSA-N
MW820.91 g/mol
LogP7.41
Rot. Bonds23

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

3-[2-[2-[2-[3-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 66588132) has the molecular formula C44H51F3N4O8 and a molecular weight of 820.91 g/mol. Its IUPAC name is 3-[2-[2-[2-[3-[3-[[4-piperidin-1-yl-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-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID66588132
Molecular FormulaC44H51F3N4O8
Molecular Weight820.91 g/mol
Exact Mass820.37
IUPAC Name3-[2-[2-[2-[3-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOCCOCCOCCCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C44H51F3N4O8/c45-44(46,47)36-11-5-8-33(28-36)31-49-42(54)35-14-16-48-40(29-35)38-30-37(51-17-2-1-3-18-51)12-13-39(38)50-43(55)34-10-4-7-32(27-34)9-6-19-56-21-23-58-25-26-59-24-22-57-20-15-41(52)53/h4-5,7-8,10-14,16,27-30H,1-3,6,9,15,17-26,31H2,(H,49,54)(H,50,55)(H,52,53)
InChIKeySROCRMHGMHXFOJ-UHFFFAOYSA-N
XLogP7.41
TPSA148.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.91
LogP ≤ 57.41
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-piperidin-1-yl-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-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 66588132) is 3-[2-[2-[2-[3-[3-[[4-piperidin-1-yl-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-piperidin-1-yl-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-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid is O=C(O)CCOCCOCCOCCOCCCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.
What is the InChIKey of 3-[2-[2-[2-[3-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is SROCRMHGMHXFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51F3N4O8/c45-44(46,47)36-11-5-8-33(28-36)31-49-42(54)35-14-16-48-40(29-35)38-30-37(51-17-2-1-3-18-51)12-13-39(38)50-43(55)34-10-4-7-32(27-34)9-6-19-56-21-23-58-25-26-59-24-22-57-20-15-41(52)53/h4-5,7-8,10-14,16,27-30H,1-3,6,9,15,17-26,31H2,(H,49,54)(H,50,55)(H,52,53).
What are the key properties of 3-[2-[2-[2-[3-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-[3-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 820.91 g/mol, XLogP of 7.41, 23 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-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 66588132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).