(3R,6S)-3-N-[(2S)-butan-2-yl]-1-N-ethyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide

C20H30FN3O2 — CID 100900934

IUPAC(3R,6S)-3-N-[(2S)-butan-2-yl]-1-N-ethyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide
SMILESCCNC(=O)N1C[C@H](C(=O)N[C@@H](C)CC)CC[C@H]1c1ccc(F)c(C)c1
InChIInChI=1S/C20H30FN3O2/c1-5-14(4)23-19(25)16-8-10-18(24(12-16)20(26)22-6-2)15-7-9-17(21)13(3)11-15/h7,9,11,14,16,18H,5-6,8,10,12H2,1-4H3,(H,22,26)(H,23,25)/t14-,16+,18-/m0/s1
InChIKeyKQJIQJBZQGCBPA-LESCRADOSA-N
MW363.48 g/mol
LogP3.53
Rot. Bonds5

About (3R,6S)-3-N-[(2S)-butan-2-yl]-1-N-ethyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide

(3R,6S)-3-N-[(2S)-butan-2-yl]-1-N-ethyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide (PubChem CID 100900934) has the molecular formula C20H30FN3O2 and a molecular weight of 363.48 g/mol. Its IUPAC name is (3R,6S)-3-N-[(2S)-butan-2-yl]-1-N-ethyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3R,6S)-3-N-[(2S)-butan-2-yl]-1-N-ethyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide
PubChem CID100900934
Molecular FormulaC20H30FN3O2
Molecular Weight363.48 g/mol
Exact Mass363.23
IUPAC Name(3R,6S)-3-N-[(2S)-butan-2-yl]-1-N-ethyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide
SMILESCCNC(=O)N1C[C@H](C(=O)N[C@@H](C)CC)CC[C@H]1c1ccc(F)c(C)c1
InChIInChI=1S/C20H30FN3O2/c1-5-14(4)23-19(25)16-8-10-18(24(12-16)20(26)22-6-2)15-7-9-17(21)13(3)11-15/h7,9,11,14,16,18H,5-6,8,10,12H2,1-4H3,(H,22,26)(H,23,25)/t14-,16+,18-/m0/s1
InChIKeyKQJIQJBZQGCBPA-LESCRADOSA-N
XLogP3.53
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,6S)-3-N-[(2S)-butan-2-yl]-1-N-butyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide
CID 92997251
1-N-ethyl-6-(4-fluoro-3-methylphenyl)-3-N-(4-methoxyphenyl)piperidine-1,3-dicarboxamide
CID 42866482
(3S,6R)-1-N-ethyl-6-(4-fluoro-3-methylphenyl)-3-N-(pyridin-3-ylmethyl)piperidine-1,3-dicarboxamide
CID 92996998
(3R,6R)-1-N-ethyl-6-(4-fluoro-3-methylphenyl)-3-N-(pyridin-3-ylmethyl)piperidine-1,3-dicarboxamide
CID 92996997
1-N-butyl-6-(4-fluoro-3-methylphenyl)-3-N-prop-2-enylpiperidine-1,3-dicarboxamide
CID 46067622
1-benzoyl-N-butan-2-yl-6-(4-fluorophenyl)piperidine-3-carboxamide
CID 46041495
(2R,5R)-5-(4-acetylpiperazine-1-carbonyl)-N-butyl-2-(4-fluoro-3-methylphenyl)piperidine-1-carboxamide
CID 92997081
(3S,6R)-3-N-[(2S)-butan-2-yl]-1-N-(2,4-difluorophenyl)-6-phenylpiperidine-1,3-dicarboxamide
CID 93328341
3-N-butan-2-yl-1-N-(2,4-difluorophenyl)-6-phenylpiperidine-1,3-dicarboxamide
CID 46041601
N-butyl-2-(4-fluoro-3-methylphenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide
CID 46071987
1-N-butyl-6-(4-fluoro-3-methylphenyl)-3-N-(pyridin-2-ylmethyl)piperidine-1,3-dicarboxamide
CID 42866470
(3S,6R)-N-[(2S)-butan-2-yl]-1-(cyclopentanecarbonyl)-6-(3-methylphenyl)piperidine-3-carboxamide
CID 93328301

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3-N-[(2S)-butan-2-yl]-1-N-ethyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide?
The IUPAC name of (3R,6S)-3-N-[(2S)-butan-2-yl]-1-N-ethyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide (CID 100900934) is (3R,6S)-3-N-[(2S)-butan-2-yl]-1-N-ethyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide.
What is the SMILES notation for (3R,6S)-3-N-[(2S)-butan-2-yl]-1-N-ethyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide?
The canonical SMILES for (3R,6S)-3-N-[(2S)-butan-2-yl]-1-N-ethyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide is CCNC(=O)N1C[C@H](C(=O)N[C@@H](C)CC)CC[C@H]1c1ccc(F)c(C)c1.
What is the InChIKey of (3R,6S)-3-N-[(2S)-butan-2-yl]-1-N-ethyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide?
The InChIKey is KQJIQJBZQGCBPA-LESCRADOSA-N. The full InChI is InChI=1S/C20H30FN3O2/c1-5-14(4)23-19(25)16-8-10-18(24(12-16)20(26)22-6-2)15-7-9-17(21)13(3)11-15/h7,9,11,14,16,18H,5-6,8,10,12H2,1-4H3,(H,22,26)(H,23,25)/t14-,16+,18-/m0/s1.
What are the key properties of (3R,6S)-3-N-[(2S)-butan-2-yl]-1-N-ethyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide?
(3R,6S)-3-N-[(2S)-butan-2-yl]-1-N-ethyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide has a molecular weight of 363.48 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3-N-[(2S)-butan-2-yl]-1-N-ethyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide is sourced from PubChem (CID 100900934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).