tert-butyl 4-[5-[1-[(2-fluorophenyl)methyl]-5-(methylcarbamoyl)-6-oxo-3-pyridinyl]-5-oxopentyl]piperidine-1-carboxylate

C29H38FN3O5 — CID 146732787

IUPACtert-butyl 4-[5-[1-[(2-fluorophenyl)methyl]-5-(methylcarbamoyl)-6-oxo-3-pyridinyl]-5-oxopentyl]piperidine-1-carboxylate
SMILESCNC(=O)c1cc(C(=O)CCCCC2CCN(C(=O)OC(C)(C)C)CC2)cn(Cc2ccccc2F)c1=O
InChIInChI=1S/C29H38FN3O5/c1-29(2,3)38-28(37)32-15-13-20(14-16-32)9-5-8-12-25(34)22-17-23(26(35)31-4)27(36)33(19-22)18-21-10-6-7-11-24(21)30/h6-7,10-11,17,19-20H,5,8-9,12-16,18H2,1-4H3,(H,31,35)
InChIKeyRIKCZPRKGDTVKJ-UHFFFAOYSA-N
MW527.64 g/mol
LogP4.79
Rot. Bonds9

About tert-butyl 4-[5-[1-[(2-fluorophenyl)methyl]-5-(methylcarbamoyl)-6-oxo-3-pyridinyl]-5-oxopentyl]piperidine-1-carboxylate

tert-butyl 4-[5-[1-[(2-fluorophenyl)methyl]-5-(methylcarbamoyl)-6-oxo-3-pyridinyl]-5-oxopentyl]piperidine-1-carboxylate (PubChem CID 146732787) has the molecular formula C29H38FN3O5 and a molecular weight of 527.64 g/mol. Its IUPAC name is tert-butyl 4-[5-[1-[(2-fluorophenyl)methyl]-5-(methylcarbamoyl)-6-oxo-3-pyridinyl]-5-oxopentyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[1-[(2-fluorophenyl)methyl]-5-(methylcarbamoyl)-6-oxo-3-pyridinyl]-5-oxopentyl]piperidine-1-carboxylate
PubChem CID146732787
Molecular FormulaC29H38FN3O5
Molecular Weight527.64 g/mol
Exact Mass527.28
IUPAC Nametert-butyl 4-[5-[1-[(2-fluorophenyl)methyl]-5-(methylcarbamoyl)-6-oxo-3-pyridinyl]-5-oxopentyl]piperidine-1-carboxylate
SMILESCNC(=O)c1cc(C(=O)CCCCC2CCN(C(=O)OC(C)(C)C)CC2)cn(Cc2ccccc2F)c1=O
InChIInChI=1S/C29H38FN3O5/c1-29(2,3)38-28(37)32-15-13-20(14-16-32)9-5-8-12-25(34)22-17-23(26(35)31-4)27(36)33(19-22)18-21-10-6-7-11-24(21)30/h6-7,10-11,17,19-20H,5,8-9,12-16,18H2,1-4H3,(H,31,35)
InChIKeyRIKCZPRKGDTVKJ-UHFFFAOYSA-N
XLogP4.79
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.64
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 2810466
tert-butyl 4-[cyclopropyl-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]amino]piperidine-1-carboxylate
CID 89995556
5-{[2-(4-Fluorophenyl)-1-piperidinyl]carbonyl}-2-methyl-4-pyridinol
CID 70761959
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CID 45109659
tert-butyl (3S)-3-[(4-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 9455036
N-[(2-fluorophenyl)methyl]-4-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 18427587
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CID 18427610
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CID 18427614
1-[(2-fluorophenyl)methyl]-3-[2-[1-[(2-oxo-1H-pyridin-3-yl)methyl]piperidin-4-yl]ethyl]pyridin-2-one
CID 22678684
Tert-butyl 4-benzyl-4-[(4-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 23601097
Tert-butyl 4-[[(2-fluorobenzoyl)amino]methyl]-4-phenylpiperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[1-[(2-fluorophenyl)methyl]-5-(methylcarbamoyl)-6-oxo-3-pyridinyl]-5-oxopentyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[1-[(2-fluorophenyl)methyl]-5-(methylcarbamoyl)-6-oxo-3-pyridinyl]-5-oxopentyl]piperidine-1-carboxylate (CID 146732787) is tert-butyl 4-[5-[1-[(2-fluorophenyl)methyl]-5-(methylcarbamoyl)-6-oxo-3-pyridinyl]-5-oxopentyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[1-[(2-fluorophenyl)methyl]-5-(methylcarbamoyl)-6-oxo-3-pyridinyl]-5-oxopentyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[1-[(2-fluorophenyl)methyl]-5-(methylcarbamoyl)-6-oxo-3-pyridinyl]-5-oxopentyl]piperidine-1-carboxylate is CNC(=O)c1cc(C(=O)CCCCC2CCN(C(=O)OC(C)(C)C)CC2)cn(Cc2ccccc2F)c1=O.
What is the InChIKey of tert-butyl 4-[5-[1-[(2-fluorophenyl)methyl]-5-(methylcarbamoyl)-6-oxo-3-pyridinyl]-5-oxopentyl]piperidine-1-carboxylate?
The InChIKey is RIKCZPRKGDTVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN3O5/c1-29(2,3)38-28(37)32-15-13-20(14-16-32)9-5-8-12-25(34)22-17-23(26(35)31-4)27(36)33(19-22)18-21-10-6-7-11-24(21)30/h6-7,10-11,17,19-20H,5,8-9,12-16,18H2,1-4H3,(H,31,35).
What are the key properties of tert-butyl 4-[5-[1-[(2-fluorophenyl)methyl]-5-(methylcarbamoyl)-6-oxo-3-pyridinyl]-5-oxopentyl]piperidine-1-carboxylate?
tert-butyl 4-[5-[1-[(2-fluorophenyl)methyl]-5-(methylcarbamoyl)-6-oxo-3-pyridinyl]-5-oxopentyl]piperidine-1-carboxylate has a molecular weight of 527.64 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[1-[(2-fluorophenyl)methyl]-5-(methylcarbamoyl)-6-oxo-3-pyridinyl]-5-oxopentyl]piperidine-1-carboxylate is sourced from PubChem (CID 146732787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).