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

C22H34FN3O2 — CID 92997251

IUPAC(3R,6S)-3-N-[(2S)-butan-2-yl]-1-N-butyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide
SMILESCCCCNC(=O)N1C[C@H](C(=O)N[C@@H](C)CC)CC[C@H]1c1ccc(F)c(C)c1
InChIInChI=1S/C22H34FN3O2/c1-5-7-12-24-22(28)26-14-18(21(27)25-16(4)6-2)9-11-20(26)17-8-10-19(23)15(3)13-17/h8,10,13,16,18,20H,5-7,9,11-12,14H2,1-4H3,(H,24,28)(H,25,27)/t16-,18+,20-/m0/s1
InChIKeyRBVAMGLQVKELCN-HQRMLTQVSA-N
MW391.53 g/mol
LogP4.31
Rot. Bonds7

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

(3R,6S)-3-N-[(2S)-butan-2-yl]-1-N-butyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide (PubChem CID 92997251) has the molecular formula C22H34FN3O2 and a molecular weight of 391.53 g/mol. Its IUPAC name is (3R,6S)-3-N-[(2S)-butan-2-yl]-1-N-butyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3R,6S)-3-N-[(2S)-butan-2-yl]-1-N-butyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide
PubChem CID92997251
Molecular FormulaC22H34FN3O2
Molecular Weight391.53 g/mol
Exact Mass391.26
IUPAC Name(3R,6S)-3-N-[(2S)-butan-2-yl]-1-N-butyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide
SMILESCCCCNC(=O)N1C[C@H](C(=O)N[C@@H](C)CC)CC[C@H]1c1ccc(F)c(C)c1
InChIInChI=1S/C22H34FN3O2/c1-5-7-12-24-22(28)26-14-18(21(27)25-16(4)6-2)9-11-20(26)17-8-10-19(23)15(3)13-17/h8,10,13,16,18,20H,5-7,9,11-12,14H2,1-4H3,(H,24,28)(H,25,27)/t16-,18+,20-/m0/s1
InChIKeyRBVAMGLQVKELCN-HQRMLTQVSA-N
XLogP4.31
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,6S)-3-N-[(2S)-butan-2-yl]-1-N-ethyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide
CID 100900934
1-N-butyl-6-(4-fluoro-3-methylphenyl)-3-N-prop-2-enylpiperidine-1,3-dicarboxamide
CID 46067622
(2R,5R)-5-(4-acetylpiperazine-1-carbonyl)-N-butyl-2-(4-fluoro-3-methylphenyl)piperidine-1-carboxamide
CID 92997081
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
1-N-butyl-6-(4-fluorophenyl)-3-N-(1-phenylethyl)piperidine-1,3-dicarboxamide
CID 46041648
1-N-ethyl-6-(4-fluoro-3-methylphenyl)-3-N-(4-methoxyphenyl)piperidine-1,3-dicarboxamide
CID 42866482
(3S,6R)-1-N-butyl-6-(4-fluorophenyl)-3-N-prop-2-enylpiperidine-1,3-dicarboxamide
CID 93328583
(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
(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

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3-N-[(2S)-butan-2-yl]-1-N-butyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide?
The IUPAC name of (3R,6S)-3-N-[(2S)-butan-2-yl]-1-N-butyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide (CID 92997251) is (3R,6S)-3-N-[(2S)-butan-2-yl]-1-N-butyl-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-butyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide?
The canonical SMILES for (3R,6S)-3-N-[(2S)-butan-2-yl]-1-N-butyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide is CCCCNC(=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-butyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide?
The InChIKey is RBVAMGLQVKELCN-HQRMLTQVSA-N. The full InChI is InChI=1S/C22H34FN3O2/c1-5-7-12-24-22(28)26-14-18(21(27)25-16(4)6-2)9-11-20(26)17-8-10-19(23)15(3)13-17/h8,10,13,16,18,20H,5-7,9,11-12,14H2,1-4H3,(H,24,28)(H,25,27)/t16-,18+,20-/m0/s1.
What are the key properties of (3R,6S)-3-N-[(2S)-butan-2-yl]-1-N-butyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide?
(3R,6S)-3-N-[(2S)-butan-2-yl]-1-N-butyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide has a molecular weight of 391.53 g/mol, XLogP of 4.31, 7 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-butyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide is sourced from PubChem (CID 92997251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).