(3-fluoro-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate

C23H27F2N3O3 — CID 137372956

IUPAC(3-fluoro-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate
SMILESCC(C)CC(C1CCN(C(=O)Oc2ccncc2F)CC1)N(C=O)c1ccc(F)cc1
InChIInChI=1S/C23H27F2N3O3/c1-16(2)13-21(28(15-29)19-5-3-18(24)4-6-19)17-8-11-27(12-9-17)23(30)31-22-7-10-26-14-20(22)25/h3-7,10,14-17,21H,8-9,11-13H2,1-2H3
InChIKeyIVWRTMBEUMPNMP-UHFFFAOYSA-N
MW431.48 g/mol
LogP4.65
Rot. Bonds7

About (3-fluoro-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate

(3-fluoro-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate (PubChem CID 137372956) has the molecular formula C23H27F2N3O3 and a molecular weight of 431.48 g/mol. Its IUPAC name is (3-fluoro-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(3-fluoro-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate
PubChem CID137372956
Molecular FormulaC23H27F2N3O3
Molecular Weight431.48 g/mol
Exact Mass431.20
IUPAC Name(3-fluoro-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate
SMILESCC(C)CC(C1CCN(C(=O)Oc2ccncc2F)CC1)N(C=O)c1ccc(F)cc1
InChIInChI=1S/C23H27F2N3O3/c1-16(2)13-21(28(15-29)19-5-3-18(24)4-6-19)17-8-11-27(12-9-17)23(30)31-22-7-10-26-14-20(22)25/h3-7,10,14-17,21H,8-9,11-13H2,1-2H3
InChIKeyIVWRTMBEUMPNMP-UHFFFAOYSA-N
XLogP4.65
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3-fluoro-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate with MolForge

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Related Compounds

US10030012, Example 48
CID 78318147
Tert-butyl 4-(1-benzylpyridin-1-ium-4-yl)oxypiperidine-1-carboxylate
CID 68310422
(4-Fluorophenyl) 4-(4-pyridin-4-ylbutyl)piperidine-1-carboxylate
CID 59865064
tert-butyl N-(4-fluoro-3-methylphenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate
CID 132053369
tert-butyl N-(2-fluorophenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate
CID 132053613
(2-fluoro-4-pyridinyl) 4-[cyclopropyl-(4-fluoro-N-formylanilino)methyl]piperidine-1-carboxylate
CID 137372717
(2-fluoro-3-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate
CID 137372722
(5-fluoro-3-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate
CID 137372732
(2-fluoro-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate
CID 137372772
(2-Fluoro-4-pyridinyl) 4-[1-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate
CID 137372774
(2,3-dimethyl-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate
CID 137372783
pyridin-4-yl 4-[cyclopropyl-(4-fluoro-N-formylanilino)methyl]piperidine-1-carboxylate
CID 137372798

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate?
The IUPAC name of (3-fluoro-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate (CID 137372956) is (3-fluoro-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate.
What is the SMILES notation for (3-fluoro-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate?
The canonical SMILES for (3-fluoro-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate is CC(C)CC(C1CCN(C(=O)Oc2ccncc2F)CC1)N(C=O)c1ccc(F)cc1.
What is the InChIKey of (3-fluoro-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate?
The InChIKey is IVWRTMBEUMPNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O3/c1-16(2)13-21(28(15-29)19-5-3-18(24)4-6-19)17-8-11-27(12-9-17)23(30)31-22-7-10-26-14-20(22)25/h3-7,10,14-17,21H,8-9,11-13H2,1-2H3.
What are the key properties of (3-fluoro-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate?
(3-fluoro-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate has a molecular weight of 431.48 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate is sourced from PubChem (CID 137372956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).