methyl 1-[2-[(2-chloro-3-pyridinyl)-phenylmethoxy]acetyl]piperidine-4-carboxylate;bis(2,2,2-trifluoroacetic acid)

C25H25ClF6N2O8 — CID 45488622

IUPACmethyl 1-[2-[(2-chloro-3-pyridinyl)-phenylmethoxy]acetyl]piperidine-4-carboxylate;bis(2,2,2-trifluoroacetic acid)
SMILESCOC(=O)C1CCN(C(=O)COC(c2ccccc2)c2cccnc2Cl)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23ClN2O4.2C2HF3O2/c1-27-21(26)16-9-12-24(13-10-16)18(25)14-28-19(15-6-3-2-4-7-15)17-8-5-11-23-20(17)22;2*3-2(4,5)1(6)7/h2-8,11,16,19H,9-10,12-14H2,1H3;2*(H,6,7)
InChIKeyLKPFTDYHWDLOIL-UHFFFAOYSA-N
MW630.92 g/mol
LogP4.52
Rot. Bonds6

About methyl 1-[2-[(2-chloro-3-pyridinyl)-phenylmethoxy]acetyl]piperidine-4-carboxylate;bis(2,2,2-trifluoroacetic acid)

methyl 1-[2-[(2-chloro-3-pyridinyl)-phenylmethoxy]acetyl]piperidine-4-carboxylate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 45488622) has the molecular formula C25H25ClF6N2O8 and a molecular weight of 630.92 g/mol. Its IUPAC name is methyl 1-[2-[(2-chloro-3-pyridinyl)-phenylmethoxy]acetyl]piperidine-4-carboxylate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Namemethyl 1-[2-[(2-chloro-3-pyridinyl)-phenylmethoxy]acetyl]piperidine-4-carboxylate;bis(2,2,2-trifluoroacetic acid)
PubChem CID45488622
Molecular FormulaC25H25ClF6N2O8
Molecular Weight630.92 g/mol
Exact Mass630.12
IUPAC Namemethyl 1-[2-[(2-chloro-3-pyridinyl)-phenylmethoxy]acetyl]piperidine-4-carboxylate;bis(2,2,2-trifluoroacetic acid)
SMILESCOC(=O)C1CCN(C(=O)COC(c2ccccc2)c2cccnc2Cl)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23ClN2O4.2C2HF3O2/c1-27-21(26)16-9-12-24(13-10-16)18(25)14-28-19(15-6-3-2-4-7-15)17-8-5-11-23-20(17)22;2*3-2(4,5)1(6)7/h2-8,11,16,19H,9-10,12-14H2,1H3;2*(H,6,7)
InChIKeyLKPFTDYHWDLOIL-UHFFFAOYSA-N
XLogP4.52
TPSA143.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.92
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(2-chloro-3-pyridinyl)-phenylmethoxy]acetyl]piperidine-4-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of methyl 1-[2-[(2-chloro-3-pyridinyl)-phenylmethoxy]acetyl]piperidine-4-carboxylate;bis(2,2,2-trifluoroacetic acid) (CID 45488622) is methyl 1-[2-[(2-chloro-3-pyridinyl)-phenylmethoxy]acetyl]piperidine-4-carboxylate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for methyl 1-[2-[(2-chloro-3-pyridinyl)-phenylmethoxy]acetyl]piperidine-4-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for methyl 1-[2-[(2-chloro-3-pyridinyl)-phenylmethoxy]acetyl]piperidine-4-carboxylate;bis(2,2,2-trifluoroacetic acid) is COC(=O)C1CCN(C(=O)COC(c2ccccc2)c2cccnc2Cl)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 1-[2-[(2-chloro-3-pyridinyl)-phenylmethoxy]acetyl]piperidine-4-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LKPFTDYHWDLOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4.2C2HF3O2/c1-27-21(26)16-9-12-24(13-10-16)18(25)14-28-19(15-6-3-2-4-7-15)17-8-5-11-23-20(17)22;2*3-2(4,5)1(6)7/h2-8,11,16,19H,9-10,12-14H2,1H3;2*(H,6,7).
What are the key properties of methyl 1-[2-[(2-chloro-3-pyridinyl)-phenylmethoxy]acetyl]piperidine-4-carboxylate;bis(2,2,2-trifluoroacetic acid)?
methyl 1-[2-[(2-chloro-3-pyridinyl)-phenylmethoxy]acetyl]piperidine-4-carboxylate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 630.92 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(2-chloro-3-pyridinyl)-phenylmethoxy]acetyl]piperidine-4-carboxylate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 45488622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).