(2-fluoro-4-pyridinyl) 4-[1-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate

C23H27F2N3O3 — CID 137372774

IUPAC(2-fluoro-4-pyridinyl) 4-[1-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate
SMILESCC(C)CC(NC(=O)c1ccc(F)cc1)C1CCN(C(=O)Oc2ccnc(F)c2)CC1
InChIInChI=1S/C23H27F2N3O3/c1-15(2)13-20(27-22(29)17-3-5-18(24)6-4-17)16-8-11-28(12-9-16)23(30)31-19-7-10-26-21(25)14-19/h3-7,10,14-16,20H,8-9,11-13H2,1-2H3,(H,27,29)
InChIKeySJTFARUOQIRBEE-UHFFFAOYSA-N
MW431.48 g/mol
LogP4.42
Rot. Bonds6

About (2-fluoro-4-pyridinyl) 4-[1-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate

(2-fluoro-4-pyridinyl) 4-[1-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate (PubChem CID 137372774) has the molecular formula C23H27F2N3O3 and a molecular weight of 431.48 g/mol. Its IUPAC name is (2-fluoro-4-pyridinyl) 4-[1-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(2-fluoro-4-pyridinyl) 4-[1-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate
PubChem CID137372774
Molecular FormulaC23H27F2N3O3
Molecular Weight431.48 g/mol
Exact Mass431.20
IUPAC Name(2-fluoro-4-pyridinyl) 4-[1-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate
SMILESCC(C)CC(NC(=O)c1ccc(F)cc1)C1CCN(C(=O)Oc2ccnc(F)c2)CC1
InChIInChI=1S/C23H27F2N3O3/c1-15(2)13-20(27-22(29)17-3-5-18(24)6-4-17)16-8-11-28(12-9-16)23(30)31-19-7-10-26-21(25)14-19/h3-7,10,14-16,20H,8-9,11-13H2,1-2H3,(H,27,29)
InChIKeySJTFARUOQIRBEE-UHFFFAOYSA-N
XLogP4.42
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2-fluoro-4-pyridinyl) 4-[1-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate?
The IUPAC name of (2-fluoro-4-pyridinyl) 4-[1-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate (CID 137372774) is (2-fluoro-4-pyridinyl) 4-[1-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate.
What is the SMILES notation for (2-fluoro-4-pyridinyl) 4-[1-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate?
The canonical SMILES for (2-fluoro-4-pyridinyl) 4-[1-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate is CC(C)CC(NC(=O)c1ccc(F)cc1)C1CCN(C(=O)Oc2ccnc(F)c2)CC1.
What is the InChIKey of (2-fluoro-4-pyridinyl) 4-[1-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate?
The InChIKey is SJTFARUOQIRBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O3/c1-15(2)13-20(27-22(29)17-3-5-18(24)6-4-17)16-8-11-28(12-9-16)23(30)31-19-7-10-26-21(25)14-19/h3-7,10,14-16,20H,8-9,11-13H2,1-2H3,(H,27,29).
What are the key properties of (2-fluoro-4-pyridinyl) 4-[1-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate?
(2-fluoro-4-pyridinyl) 4-[1-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate has a molecular weight of 431.48 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-pyridinyl) 4-[1-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate is sourced from PubChem (CID 137372774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).