tert-butyl 3,3-difluoro-4-[5-oxo-5-[2-[(1S)-1-phenylethyl]-6-propanoyl-4-pyridinyl]pentyl]piperidine-1-carboxylate

C31H40F2N2O4 — CID 157377565

IUPACtert-butyl 3,3-difluoro-4-[5-oxo-5-[2-[(1S)-1-phenylethyl]-6-propanoyl-4-pyridinyl]pentyl]piperidine-1-carboxylate
SMILESCCC(=O)c1cc(C(=O)CCCCC2CCN(C(=O)OC(C)(C)C)CC2(F)F)cc([C@@H](C)c2ccccc2)n1
InChIInChI=1S/C31H40F2N2O4/c1-6-27(36)26-19-23(18-25(34-26)21(2)22-12-8-7-9-13-22)28(37)15-11-10-14-24-16-17-35(20-31(24,32)33)29(38)39-30(3,4)5/h7-9,12-13,18-19,21,24H,6,10-11,14-17,20H2,1-5H3/t21-,24?/m0/s1
InChIKeyBKMNADVLNMYAOV-XEGCMXMBSA-N
MW542.67 g/mol
LogP7.46
Rot. Bonds10

About tert-butyl 3,3-difluoro-4-[5-oxo-5-[2-[(1S)-1-phenylethyl]-6-propanoyl-4-pyridinyl]pentyl]piperidine-1-carboxylate

tert-butyl 3,3-difluoro-4-[5-oxo-5-[2-[(1S)-1-phenylethyl]-6-propanoyl-4-pyridinyl]pentyl]piperidine-1-carboxylate (PubChem CID 157377565) has the molecular formula C31H40F2N2O4 and a molecular weight of 542.67 g/mol. Its IUPAC name is tert-butyl 3,3-difluoro-4-[5-oxo-5-[2-[(1S)-1-phenylethyl]-6-propanoyl-4-pyridinyl]pentyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-difluoro-4-[5-oxo-5-[2-[(1S)-1-phenylethyl]-6-propanoyl-4-pyridinyl]pentyl]piperidine-1-carboxylate
PubChem CID157377565
Molecular FormulaC31H40F2N2O4
Molecular Weight542.67 g/mol
Exact Mass542.30
IUPAC Nametert-butyl 3,3-difluoro-4-[5-oxo-5-[2-[(1S)-1-phenylethyl]-6-propanoyl-4-pyridinyl]pentyl]piperidine-1-carboxylate
SMILESCCC(=O)c1cc(C(=O)CCCCC2CCN(C(=O)OC(C)(C)C)CC2(F)F)cc([C@@H](C)c2ccccc2)n1
InChIInChI=1S/C31H40F2N2O4/c1-6-27(36)26-19-23(18-25(34-26)21(2)22-12-8-7-9-13-22)28(37)15-11-10-14-24-16-17-35(20-31(24,32)33)29(38)39-30(3,4)5/h7-9,12-13,18-19,21,24H,6,10-11,14-17,20H2,1-5H3/t21-,24?/m0/s1
InChIKeyBKMNADVLNMYAOV-XEGCMXMBSA-N
XLogP7.46
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.67
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3,3-difluoro-4-[4-[(2R,3S)-2-methyl-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]-4-oxobutyl]piperidine-1-carboxylate
CID 160601754
tert-butyl 4,4-difluoro-3-[2-[[2-(methylcarbamoyl)-6-[(1S)-1-phenylethyl]pyridine-4-carbonyl]amino]ethyl]piperidine-1-carboxylate
CID 138557146
tert-butyl (4R)-3,3-difluoro-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate
CID 122445238
tert-butyl 3,3-difluoro-4-(1-phenylethylamino)piperidine-1-carboxylate
CID 145134217
tert-butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 86695049
tert-butyl 3,3-difluoro-4-[[(6-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 134554642
tert-butyl (4R)-4-(aminomethyl)-3,3-difluoropiperidine-1-carboxylate
CID 97289962
tert-butyl (4S)-3,3-difluoro-4-(2-pyrazin-2-ylethyl)piperidine-1-carboxylate
CID 147214057
2-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylimino-iminoazanium
CID 139295928
tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626
tert-butyl (4S)-3,3-difluoro-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 134542927
tert-butyl (4R)-3,3-dimethyl-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate
CID 86707892

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-difluoro-4-[5-oxo-5-[2-[(1S)-1-phenylethyl]-6-propanoyl-4-pyridinyl]pentyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3,3-difluoro-4-[5-oxo-5-[2-[(1S)-1-phenylethyl]-6-propanoyl-4-pyridinyl]pentyl]piperidine-1-carboxylate (CID 157377565) is tert-butyl 3,3-difluoro-4-[5-oxo-5-[2-[(1S)-1-phenylethyl]-6-propanoyl-4-pyridinyl]pentyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-difluoro-4-[5-oxo-5-[2-[(1S)-1-phenylethyl]-6-propanoyl-4-pyridinyl]pentyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-difluoro-4-[5-oxo-5-[2-[(1S)-1-phenylethyl]-6-propanoyl-4-pyridinyl]pentyl]piperidine-1-carboxylate is CCC(=O)c1cc(C(=O)CCCCC2CCN(C(=O)OC(C)(C)C)CC2(F)F)cc([C@@H](C)c2ccccc2)n1.
What is the InChIKey of tert-butyl 3,3-difluoro-4-[5-oxo-5-[2-[(1S)-1-phenylethyl]-6-propanoyl-4-pyridinyl]pentyl]piperidine-1-carboxylate?
The InChIKey is BKMNADVLNMYAOV-XEGCMXMBSA-N. The full InChI is InChI=1S/C31H40F2N2O4/c1-6-27(36)26-19-23(18-25(34-26)21(2)22-12-8-7-9-13-22)28(37)15-11-10-14-24-16-17-35(20-31(24,32)33)29(38)39-30(3,4)5/h7-9,12-13,18-19,21,24H,6,10-11,14-17,20H2,1-5H3/t21-,24?/m0/s1.
What are the key properties of tert-butyl 3,3-difluoro-4-[5-oxo-5-[2-[(1S)-1-phenylethyl]-6-propanoyl-4-pyridinyl]pentyl]piperidine-1-carboxylate?
tert-butyl 3,3-difluoro-4-[5-oxo-5-[2-[(1S)-1-phenylethyl]-6-propanoyl-4-pyridinyl]pentyl]piperidine-1-carboxylate has a molecular weight of 542.67 g/mol, XLogP of 7.46, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-difluoro-4-[5-oxo-5-[2-[(1S)-1-phenylethyl]-6-propanoyl-4-pyridinyl]pentyl]piperidine-1-carboxylate is sourced from PubChem (CID 157377565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).