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

C24H24ClF6N3O7 — CID 45489126

IUPAC1-[2-[(2-chloro-3-pyridinyl)-phenylmethoxy]acetyl]piperidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESNC(=O)C1CCCN(C(=O)COC(c2ccccc2)c2cccnc2Cl)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22ClN3O3.2C2HF3O2/c21-19-16(9-4-10-23-19)18(14-6-2-1-3-7-14)27-13-17(25)24-11-5-8-15(12-24)20(22)26;2*3-2(4,5)1(6)7/h1-4,6-7,9-10,15,18H,5,8,11-13H2,(H2,22,26);2*(H,6,7)
InChIKeyNXSJMWFVZBQBRO-UHFFFAOYSA-N
MW615.91 g/mol
LogP3.83
Rot. Bonds6

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

1-[2-[(2-chloro-3-pyridinyl)-phenylmethoxy]acetyl]piperidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 45489126) has the molecular formula C24H24ClF6N3O7 and a molecular weight of 615.91 g/mol. Its IUPAC name is 1-[2-[(2-chloro-3-pyridinyl)-phenylmethoxy]acetyl]piperidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[2-[(2-chloro-3-pyridinyl)-phenylmethoxy]acetyl]piperidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID45489126
Molecular FormulaC24H24ClF6N3O7
Molecular Weight615.91 g/mol
Exact Mass615.12
IUPAC Name1-[2-[(2-chloro-3-pyridinyl)-phenylmethoxy]acetyl]piperidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESNC(=O)C1CCCN(C(=O)COC(c2ccccc2)c2cccnc2Cl)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22ClN3O3.2C2HF3O2/c21-19-16(9-4-10-23-19)18(14-6-2-1-3-7-14)27-13-17(25)24-11-5-8-15(12-24)20(22)26;2*3-2(4,5)1(6)7/h1-4,6-7,9-10,15,18H,5,8,11-13H2,(H2,22,26);2*(H,6,7)
InChIKeyNXSJMWFVZBQBRO-UHFFFAOYSA-N
XLogP3.83
TPSA160.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.91
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 1-[2-[(2-chloro-3-pyridinyl)-phenylmethoxy]acetyl]piperidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[2-[(2-chloro-3-pyridinyl)-phenylmethoxy]acetyl]piperidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 45489126) is 1-[2-[(2-chloro-3-pyridinyl)-phenylmethoxy]acetyl]piperidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[2-[(2-chloro-3-pyridinyl)-phenylmethoxy]acetyl]piperidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[2-[(2-chloro-3-pyridinyl)-phenylmethoxy]acetyl]piperidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is NC(=O)C1CCCN(C(=O)COC(c2ccccc2)c2cccnc2Cl)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-[(2-chloro-3-pyridinyl)-phenylmethoxy]acetyl]piperidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NXSJMWFVZBQBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3.2C2HF3O2/c21-19-16(9-4-10-23-19)18(14-6-2-1-3-7-14)27-13-17(25)24-11-5-8-15(12-24)20(22)26;2*3-2(4,5)1(6)7/h1-4,6-7,9-10,15,18H,5,8,11-13H2,(H2,22,26);2*(H,6,7).
What are the key properties of 1-[2-[(2-chloro-3-pyridinyl)-phenylmethoxy]acetyl]piperidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
1-[2-[(2-chloro-3-pyridinyl)-phenylmethoxy]acetyl]piperidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 615.91 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chloro-3-pyridinyl)-phenylmethoxy]acetyl]piperidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 45489126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).