1-[bis(4-methoxyphenyl)methyl]-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylic acid

C27H24F3NO5 — CID 67201018

IUPAC1-[bis(4-methoxyphenyl)methyl]-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylic acid
SMILESCOc1ccc(C(c2ccc(OC)cc2)N2CC(C(=O)O)C(c3cc(F)c(F)cc3F)CC2=O)cc1
InChIInChI=1S/C27H24F3NO5/c1-35-17-7-3-15(4-8-17)26(16-5-9-18(36-2)10-6-16)31-14-21(27(33)34)19(12-25(31)32)20-11-23(29)24(30)13-22(20)28/h3-11,13,19,21,26H,12,14H2,1-2H3,(H,33,34)
InChIKeyORIQROFMPNHISL-UHFFFAOYSA-N
MW499.49 g/mol
LogP4.93
Rot. Bonds7

About 1-[bis(4-methoxyphenyl)methyl]-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylic acid

1-[bis(4-methoxyphenyl)methyl]-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylic acid (PubChem CID 67201018) has the molecular formula C27H24F3NO5 and a molecular weight of 499.49 g/mol. Its IUPAC name is 1-[bis(4-methoxyphenyl)methyl]-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[bis(4-methoxyphenyl)methyl]-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylic acid
PubChem CID67201018
Molecular FormulaC27H24F3NO5
Molecular Weight499.49 g/mol
Exact Mass499.16
IUPAC Name1-[bis(4-methoxyphenyl)methyl]-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylic acid
SMILESCOc1ccc(C(c2ccc(OC)cc2)N2CC(C(=O)O)C(c3cc(F)c(F)cc3F)CC2=O)cc1
InChIInChI=1S/C27H24F3NO5/c1-35-17-7-3-15(4-8-17)26(16-5-9-18(36-2)10-6-16)31-14-21(27(33)34)19(12-25(31)32)20-11-23(29)24(30)13-22(20)28/h3-11,13,19,21,26H,12,14H2,1-2H3,(H,33,34)
InChIKeyORIQROFMPNHISL-UHFFFAOYSA-N
XLogP4.93
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-methoxyphenyl)methyl]-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-[bis(4-methoxyphenyl)methyl]-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylic acid (CID 67201018) is 1-[bis(4-methoxyphenyl)methyl]-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[bis(4-methoxyphenyl)methyl]-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-[bis(4-methoxyphenyl)methyl]-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylic acid is COc1ccc(C(c2ccc(OC)cc2)N2CC(C(=O)O)C(c3cc(F)c(F)cc3F)CC2=O)cc1.
What is the InChIKey of 1-[bis(4-methoxyphenyl)methyl]-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylic acid?
The InChIKey is ORIQROFMPNHISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3NO5/c1-35-17-7-3-15(4-8-17)26(16-5-9-18(36-2)10-6-16)31-14-21(27(33)34)19(12-25(31)32)20-11-23(29)24(30)13-22(20)28/h3-11,13,19,21,26H,12,14H2,1-2H3,(H,33,34).
What are the key properties of 1-[bis(4-methoxyphenyl)methyl]-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylic acid?
1-[bis(4-methoxyphenyl)methyl]-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylic acid has a molecular weight of 499.49 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-methoxyphenyl)methyl]-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 67201018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).