tert-butyl 4-[4-fluoro-3-[(6-oxo-6-phenylhexanoyl)amino]phenyl]piperidine-1-carboxylate;N-(2-fluoro-5-piperidin-4-ylphenyl)-6-oxo-6-phenylhexanamide

C51H62F2N4O6 — CID 157105757

IUPACtert-butyl 4-[4-fluoro-3-[(6-oxo-6-phenylhexanoyl)amino]phenyl]piperidine-1-carboxylate;N-(2-fluoro-5-piperidin-4-ylphenyl)-6-oxo-6-phenylhexanamide
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(F)c(NC(=O)CCCCC(=O)c3ccccc3)c2)CC1.O=C(CCCCC(=O)c1ccccc1)Nc1cc(C2CCNCC2)ccc1F
InChIInChI=1S/C28H35FN2O4.C23H27FN2O2/c1-28(2,3)35-27(34)31-17-15-20(16-18-31)22-13-14-23(29)24(19-22)30-26(33)12-8-7-11-25(32)21-9-5-4-6-10-21;24-20-11-10-19(17-12-14-25-15-13-17)16-21(20)26-23(28)9-5-4-8-22(27)18-6-2-1-3-7-18/h4-6,9-10,13-14,19-20H,7-8,11-12,15-18H2,1-3H3,(H,30,33);1-3,6-7,10-11,16-17,25H,4-5,8-9,12-15H2,(H,26,28)
InChIKeyAGGZELBXFMZHSI-UHFFFAOYSA-N
MW865.07 g/mol
LogP11.00
Rot. Bonds16

About tert-butyl 4-[4-fluoro-3-[(6-oxo-6-phenylhexanoyl)amino]phenyl]piperidine-1-carboxylate;N-(2-fluoro-5-piperidin-4-ylphenyl)-6-oxo-6-phenylhexanamide

tert-butyl 4-[4-fluoro-3-[(6-oxo-6-phenylhexanoyl)amino]phenyl]piperidine-1-carboxylate;N-(2-fluoro-5-piperidin-4-ylphenyl)-6-oxo-6-phenylhexanamide (PubChem CID 157105757) has the molecular formula C51H62F2N4O6 and a molecular weight of 865.07 g/mol. Its IUPAC name is tert-butyl 4-[4-fluoro-3-[(6-oxo-6-phenylhexanoyl)amino]phenyl]piperidine-1-carboxylate;N-(2-fluoro-5-piperidin-4-ylphenyl)-6-oxo-6-phenylhexanamide.

Molecular Properties

Compound Nametert-butyl 4-[4-fluoro-3-[(6-oxo-6-phenylhexanoyl)amino]phenyl]piperidine-1-carboxylate;N-(2-fluoro-5-piperidin-4-ylphenyl)-6-oxo-6-phenylhexanamide
PubChem CID157105757
Molecular FormulaC51H62F2N4O6
Molecular Weight865.07 g/mol
Exact Mass864.46
IUPAC Nametert-butyl 4-[4-fluoro-3-[(6-oxo-6-phenylhexanoyl)amino]phenyl]piperidine-1-carboxylate;N-(2-fluoro-5-piperidin-4-ylphenyl)-6-oxo-6-phenylhexanamide
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(F)c(NC(=O)CCCCC(=O)c3ccccc3)c2)CC1.O=C(CCCCC(=O)c1ccccc1)Nc1cc(C2CCNCC2)ccc1F
InChIInChI=1S/C28H35FN2O4.C23H27FN2O2/c1-28(2,3)35-27(34)31-17-15-20(16-18-31)22-13-14-23(29)24(19-22)30-26(33)12-8-7-11-25(32)21-9-5-4-6-10-21;24-20-11-10-19(17-12-14-25-15-13-17)16-21(20)26-23(28)9-5-4-8-22(27)18-6-2-1-3-7-18/h4-6,9-10,13-14,19-20H,7-8,11-12,15-18H2,1-3H3,(H,30,33);1-3,6-7,10-11,16-17,25H,4-5,8-9,12-15H2,(H,26,28)
InChIKeyAGGZELBXFMZHSI-UHFFFAOYSA-N
XLogP11.00
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.07
LogP ≤ 511.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl 3-phenylpyrrolidine-1-carboxylate;ethane;3-phenylpyrrolidine
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CID 140797281
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-fluoro-3-[(6-oxo-6-phenylhexanoyl)amino]phenyl]piperidine-1-carboxylate;N-(2-fluoro-5-piperidin-4-ylphenyl)-6-oxo-6-phenylhexanamide?
The IUPAC name of tert-butyl 4-[4-fluoro-3-[(6-oxo-6-phenylhexanoyl)amino]phenyl]piperidine-1-carboxylate;N-(2-fluoro-5-piperidin-4-ylphenyl)-6-oxo-6-phenylhexanamide (CID 157105757) is tert-butyl 4-[4-fluoro-3-[(6-oxo-6-phenylhexanoyl)amino]phenyl]piperidine-1-carboxylate;N-(2-fluoro-5-piperidin-4-ylphenyl)-6-oxo-6-phenylhexanamide.
What is the SMILES notation for tert-butyl 4-[4-fluoro-3-[(6-oxo-6-phenylhexanoyl)amino]phenyl]piperidine-1-carboxylate;N-(2-fluoro-5-piperidin-4-ylphenyl)-6-oxo-6-phenylhexanamide?
The canonical SMILES for tert-butyl 4-[4-fluoro-3-[(6-oxo-6-phenylhexanoyl)amino]phenyl]piperidine-1-carboxylate;N-(2-fluoro-5-piperidin-4-ylphenyl)-6-oxo-6-phenylhexanamide is CC(C)(C)OC(=O)N1CCC(c2ccc(F)c(NC(=O)CCCCC(=O)c3ccccc3)c2)CC1.O=C(CCCCC(=O)c1ccccc1)Nc1cc(C2CCNCC2)ccc1F.
What is the InChIKey of tert-butyl 4-[4-fluoro-3-[(6-oxo-6-phenylhexanoyl)amino]phenyl]piperidine-1-carboxylate;N-(2-fluoro-5-piperidin-4-ylphenyl)-6-oxo-6-phenylhexanamide?
The InChIKey is AGGZELBXFMZHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN2O4.C23H27FN2O2/c1-28(2,3)35-27(34)31-17-15-20(16-18-31)22-13-14-23(29)24(19-22)30-26(33)12-8-7-11-25(32)21-9-5-4-6-10-21;24-20-11-10-19(17-12-14-25-15-13-17)16-21(20)26-23(28)9-5-4-8-22(27)18-6-2-1-3-7-18/h4-6,9-10,13-14,19-20H,7-8,11-12,15-18H2,1-3H3,(H,30,33);1-3,6-7,10-11,16-17,25H,4-5,8-9,12-15H2,(H,26,28).
What are the key properties of tert-butyl 4-[4-fluoro-3-[(6-oxo-6-phenylhexanoyl)amino]phenyl]piperidine-1-carboxylate;N-(2-fluoro-5-piperidin-4-ylphenyl)-6-oxo-6-phenylhexanamide?
tert-butyl 4-[4-fluoro-3-[(6-oxo-6-phenylhexanoyl)amino]phenyl]piperidine-1-carboxylate;N-(2-fluoro-5-piperidin-4-ylphenyl)-6-oxo-6-phenylhexanamide has a molecular weight of 865.07 g/mol, XLogP of 11.00, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-fluoro-3-[(6-oxo-6-phenylhexanoyl)amino]phenyl]piperidine-1-carboxylate;N-(2-fluoro-5-piperidin-4-ylphenyl)-6-oxo-6-phenylhexanamide is sourced from PubChem (CID 157105757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).