(2-fluoro-3-pyridinyl) 4-[(S)-(4-chloro-N-formylanilino)-phenylmethyl]piperidine-1-carboxylate

C25H23ClFN3O3 — CID 137372950

IUPAC(2-fluoro-3-pyridinyl) 4-[(S)-(4-chloro-N-formylanilino)-phenylmethyl]piperidine-1-carboxylate
SMILESO=CN(c1ccc(Cl)cc1)[C@H](c1ccccc1)C1CCN(C(=O)Oc2cccnc2F)CC1
InChIInChI=1S/C25H23ClFN3O3/c26-20-8-10-21(11-9-20)30(17-31)23(18-5-2-1-3-6-18)19-12-15-29(16-13-19)25(32)33-22-7-4-14-28-24(22)27/h1-11,14,17,19,23H,12-13,15-16H2/t23-/m1/s1
InChIKeyFNQGHZQOZBQUIF-HSZRJFAPSA-N
MW467.93 g/mol
LogP5.49
Rot. Bonds6

About (2-fluoro-3-pyridinyl) 4-[(S)-(4-chloro-N-formylanilino)-phenylmethyl]piperidine-1-carboxylate

(2-fluoro-3-pyridinyl) 4-[(S)-(4-chloro-N-formylanilino)-phenylmethyl]piperidine-1-carboxylate (PubChem CID 137372950) has the molecular formula C25H23ClFN3O3 and a molecular weight of 467.93 g/mol. Its IUPAC name is (2-fluoro-3-pyridinyl) 4-[(S)-(4-chloro-N-formylanilino)-phenylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(2-fluoro-3-pyridinyl) 4-[(S)-(4-chloro-N-formylanilino)-phenylmethyl]piperidine-1-carboxylate
PubChem CID137372950
Molecular FormulaC25H23ClFN3O3
Molecular Weight467.93 g/mol
Exact Mass467.14
IUPAC Name(2-fluoro-3-pyridinyl) 4-[(S)-(4-chloro-N-formylanilino)-phenylmethyl]piperidine-1-carboxylate
SMILESO=CN(c1ccc(Cl)cc1)[C@H](c1ccccc1)C1CCN(C(=O)Oc2cccnc2F)CC1
InChIInChI=1S/C25H23ClFN3O3/c26-20-8-10-21(11-9-20)30(17-31)23(18-5-2-1-3-6-18)19-12-15-29(16-13-19)25(32)33-22-7-4-14-28-24(22)27/h1-11,14,17,19,23H,12-13,15-16H2/t23-/m1/s1
InChIKeyFNQGHZQOZBQUIF-HSZRJFAPSA-N
XLogP5.49
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.93
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-fluoro-3-pyridinyl) 4-[(S)-(4-chloro-N-formylanilino)-phenylmethyl]piperidine-1-carboxylate?
The IUPAC name of (2-fluoro-3-pyridinyl) 4-[(S)-(4-chloro-N-formylanilino)-phenylmethyl]piperidine-1-carboxylate (CID 137372950) is (2-fluoro-3-pyridinyl) 4-[(S)-(4-chloro-N-formylanilino)-phenylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for (2-fluoro-3-pyridinyl) 4-[(S)-(4-chloro-N-formylanilino)-phenylmethyl]piperidine-1-carboxylate?
The canonical SMILES for (2-fluoro-3-pyridinyl) 4-[(S)-(4-chloro-N-formylanilino)-phenylmethyl]piperidine-1-carboxylate is O=CN(c1ccc(Cl)cc1)[C@H](c1ccccc1)C1CCN(C(=O)Oc2cccnc2F)CC1.
What is the InChIKey of (2-fluoro-3-pyridinyl) 4-[(S)-(4-chloro-N-formylanilino)-phenylmethyl]piperidine-1-carboxylate?
The InChIKey is FNQGHZQOZBQUIF-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H23ClFN3O3/c26-20-8-10-21(11-9-20)30(17-31)23(18-5-2-1-3-6-18)19-12-15-29(16-13-19)25(32)33-22-7-4-14-28-24(22)27/h1-11,14,17,19,23H,12-13,15-16H2/t23-/m1/s1.
What are the key properties of (2-fluoro-3-pyridinyl) 4-[(S)-(4-chloro-N-formylanilino)-phenylmethyl]piperidine-1-carboxylate?
(2-fluoro-3-pyridinyl) 4-[(S)-(4-chloro-N-formylanilino)-phenylmethyl]piperidine-1-carboxylate has a molecular weight of 467.93 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-3-pyridinyl) 4-[(S)-(4-chloro-N-formylanilino)-phenylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 137372950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).