(3S,6R)-3-N-[(2S)-butan-2-yl]-1-N-(2,4-difluorophenyl)-6-phenylpiperidine-1,3-dicarboxamide

C23H27F2N3O2 — CID 93328341

IUPAC(3S,6R)-3-N-[(2S)-butan-2-yl]-1-N-(2,4-difluorophenyl)-6-phenylpiperidine-1,3-dicarboxamide
SMILESCC[C@H](C)NC(=O)[C@H]1CC[C@H](c2ccccc2)N(C(=O)Nc2ccc(F)cc2F)C1
InChIInChI=1S/C23H27F2N3O2/c1-3-15(2)26-22(29)17-9-12-21(16-7-5-4-6-8-16)28(14-17)23(30)27-20-11-10-18(24)13-19(20)25/h4-8,10-11,13,15,17,21H,3,9,12,14H2,1-2H3,(H,26,29)(H,27,30)/t15-,17-,21+/m0/s1
InChIKeyMUXYLTCZWTUWAJ-HZUJVAHNSA-N
MW415.48 g/mol
LogP4.86
Rot. Bonds5

About (3S,6R)-3-N-[(2S)-butan-2-yl]-1-N-(2,4-difluorophenyl)-6-phenylpiperidine-1,3-dicarboxamide

(3S,6R)-3-N-[(2S)-butan-2-yl]-1-N-(2,4-difluorophenyl)-6-phenylpiperidine-1,3-dicarboxamide (PubChem CID 93328341) has the molecular formula C23H27F2N3O2 and a molecular weight of 415.48 g/mol. Its IUPAC name is (3S,6R)-3-N-[(2S)-butan-2-yl]-1-N-(2,4-difluorophenyl)-6-phenylpiperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3S,6R)-3-N-[(2S)-butan-2-yl]-1-N-(2,4-difluorophenyl)-6-phenylpiperidine-1,3-dicarboxamide
PubChem CID93328341
Molecular FormulaC23H27F2N3O2
Molecular Weight415.48 g/mol
Exact Mass415.21
IUPAC Name(3S,6R)-3-N-[(2S)-butan-2-yl]-1-N-(2,4-difluorophenyl)-6-phenylpiperidine-1,3-dicarboxamide
SMILESCC[C@H](C)NC(=O)[C@H]1CC[C@H](c2ccccc2)N(C(=O)Nc2ccc(F)cc2F)C1
InChIInChI=1S/C23H27F2N3O2/c1-3-15(2)26-22(29)17-9-12-21(16-7-5-4-6-8-16)28(14-17)23(30)27-20-11-10-18(24)13-19(20)25/h4-8,10-11,13,15,17,21H,3,9,12,14H2,1-2H3,(H,26,29)(H,27,30)/t15-,17-,21+/m0/s1
InChIKeyMUXYLTCZWTUWAJ-HZUJVAHNSA-N
XLogP4.86
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-N-butan-2-yl-1-N-(2,4-difluorophenyl)-6-phenylpiperidine-1,3-dicarboxamide
CID 46041601
1-benzoyl-N-butan-2-yl-6-(4-fluorophenyl)piperidine-3-carboxamide
CID 46041495
N-(2,4-difluorophenyl)-5-(morpholine-4-carbonyl)-2-phenylpiperidine-1-carboxamide
CID 42849549
(3R,6S)-3-N-[(2S)-butan-2-yl]-1-N-ethyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide
CID 100900934
(3R,6S)-3-N-[(2S)-butan-2-yl]-1-N-butyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide
CID 92997251
(3S,6R)-N-[(2S)-butan-2-yl]-1-(cyclopropanecarbonyl)-6-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 92995078
1-N-butyl-6-(4-fluorophenyl)-3-N-(1-phenylethyl)piperidine-1,3-dicarboxamide
CID 46041648
(2R)-N-(2,4-difluorophenyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 51856636
(3S,6R)-N-[(2S)-butan-2-yl]-1-(cyclopentanecarbonyl)-6-(3-methylphenyl)piperidine-3-carboxamide
CID 93328301
(2R)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)azepane-1-carboxamide
CID 93076835
(2S)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 94080873
N-(2,4-difluorophenyl)-2-(4-ethoxyphenyl)pyrrolidine-1-carboxamide
CID 51223443

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-3-N-[(2S)-butan-2-yl]-1-N-(2,4-difluorophenyl)-6-phenylpiperidine-1,3-dicarboxamide?
The IUPAC name of (3S,6R)-3-N-[(2S)-butan-2-yl]-1-N-(2,4-difluorophenyl)-6-phenylpiperidine-1,3-dicarboxamide (CID 93328341) is (3S,6R)-3-N-[(2S)-butan-2-yl]-1-N-(2,4-difluorophenyl)-6-phenylpiperidine-1,3-dicarboxamide.
What is the SMILES notation for (3S,6R)-3-N-[(2S)-butan-2-yl]-1-N-(2,4-difluorophenyl)-6-phenylpiperidine-1,3-dicarboxamide?
The canonical SMILES for (3S,6R)-3-N-[(2S)-butan-2-yl]-1-N-(2,4-difluorophenyl)-6-phenylpiperidine-1,3-dicarboxamide is CC[C@H](C)NC(=O)[C@H]1CC[C@H](c2ccccc2)N(C(=O)Nc2ccc(F)cc2F)C1.
What is the InChIKey of (3S,6R)-3-N-[(2S)-butan-2-yl]-1-N-(2,4-difluorophenyl)-6-phenylpiperidine-1,3-dicarboxamide?
The InChIKey is MUXYLTCZWTUWAJ-HZUJVAHNSA-N. The full InChI is InChI=1S/C23H27F2N3O2/c1-3-15(2)26-22(29)17-9-12-21(16-7-5-4-6-8-16)28(14-17)23(30)27-20-11-10-18(24)13-19(20)25/h4-8,10-11,13,15,17,21H,3,9,12,14H2,1-2H3,(H,26,29)(H,27,30)/t15-,17-,21+/m0/s1.
What are the key properties of (3S,6R)-3-N-[(2S)-butan-2-yl]-1-N-(2,4-difluorophenyl)-6-phenylpiperidine-1,3-dicarboxamide?
(3S,6R)-3-N-[(2S)-butan-2-yl]-1-N-(2,4-difluorophenyl)-6-phenylpiperidine-1,3-dicarboxamide has a molecular weight of 415.48 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-3-N-[(2S)-butan-2-yl]-1-N-(2,4-difluorophenyl)-6-phenylpiperidine-1,3-dicarboxamide is sourced from PubChem (CID 93328341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).