(3S,6R)-1-N-butyl-6-(4-fluorophenyl)-3-N-prop-2-enylpiperidine-1,3-dicarboxamide

C20H28FN3O2 — CID 93328583

IUPAC(3S,6R)-1-N-butyl-6-(4-fluorophenyl)-3-N-prop-2-enylpiperidine-1,3-dicarboxamide
SMILESC=CCNC(=O)[C@H]1CC[C@H](c2ccc(F)cc2)N(C(=O)NCCCC)C1
InChIInChI=1S/C20H28FN3O2/c1-3-5-13-23-20(26)24-14-16(19(25)22-12-4-2)8-11-18(24)15-6-9-17(21)10-7-15/h4,6-7,9-10,16,18H,2-3,5,8,11-14H2,1H3,(H,22,25)(H,23,26)/t16-,18+/m0/s1
InChIKeyCQOXORHQDWXXJW-FUHWJXTLSA-N
MW361.46 g/mol
LogP3.39
Rot. Bonds7

About (3S,6R)-1-N-butyl-6-(4-fluorophenyl)-3-N-prop-2-enylpiperidine-1,3-dicarboxamide

(3S,6R)-1-N-butyl-6-(4-fluorophenyl)-3-N-prop-2-enylpiperidine-1,3-dicarboxamide (PubChem CID 93328583) has the molecular formula C20H28FN3O2 and a molecular weight of 361.46 g/mol. Its IUPAC name is (3S,6R)-1-N-butyl-6-(4-fluorophenyl)-3-N-prop-2-enylpiperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3S,6R)-1-N-butyl-6-(4-fluorophenyl)-3-N-prop-2-enylpiperidine-1,3-dicarboxamide
PubChem CID93328583
Molecular FormulaC20H28FN3O2
Molecular Weight361.46 g/mol
Exact Mass361.22
IUPAC Name(3S,6R)-1-N-butyl-6-(4-fluorophenyl)-3-N-prop-2-enylpiperidine-1,3-dicarboxamide
SMILESC=CCNC(=O)[C@H]1CC[C@H](c2ccc(F)cc2)N(C(=O)NCCCC)C1
InChIInChI=1S/C20H28FN3O2/c1-3-5-13-23-20(26)24-14-16(19(25)22-12-4-2)8-11-18(24)15-6-9-17(21)10-7-15/h4,6-7,9-10,16,18H,2-3,5,8,11-14H2,1H3,(H,22,25)(H,23,26)/t16-,18+/m0/s1
InChIKeyCQOXORHQDWXXJW-FUHWJXTLSA-N
XLogP3.39
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-N-butyl-6-(4-fluoro-3-methylphenyl)-3-N-prop-2-enylpiperidine-1,3-dicarboxamide
CID 46067622
1-N-butyl-6-(4-fluorophenyl)-3-N-(pyridin-3-ylmethyl)piperidine-1,3-dicarboxamide
CID 46041651
1-N-butyl-6-(4-fluorophenyl)-3-N-(1-phenylethyl)piperidine-1,3-dicarboxamide
CID 46041648
(2S,5R)-N-butyl-2-(4-fluorophenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide
CID 93001954
(3S,6R)-1-(4-fluorobenzoyl)-6-(3-methylphenyl)-N-prop-2-enylpiperidine-3-carboxamide
CID 93328515
(3R,6S)-3-N-[(2S)-butan-2-yl]-1-N-butyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide
CID 92997251
(3R,6S)-1-(cyclopropanecarbonyl)-6-(4-fluorophenyl)-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 93291208
1-N-butyl-6-(4-fluoro-3-methylphenyl)-3-N-(pyridin-2-ylmethyl)piperidine-1,3-dicarboxamide
CID 42866470
(3S,6R)-3-N-benzyl-1-N-butyl-6-(3-methylphenyl)piperidine-1,3-dicarboxamide
CID 93328595
(2R,5R)-5-(4-acetylpiperazine-1-carbonyl)-N-butyl-2-(4-fluoro-3-methylphenyl)piperidine-1-carboxamide
CID 92997081
N-butyl-2-(4-fluorophenyl)-1,3-thiazolidine-3-carboxamide
CID 3359545
1-N-butyl-4-N-[(4-fluorophenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109145063

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-1-N-butyl-6-(4-fluorophenyl)-3-N-prop-2-enylpiperidine-1,3-dicarboxamide?
The IUPAC name of (3S,6R)-1-N-butyl-6-(4-fluorophenyl)-3-N-prop-2-enylpiperidine-1,3-dicarboxamide (CID 93328583) is (3S,6R)-1-N-butyl-6-(4-fluorophenyl)-3-N-prop-2-enylpiperidine-1,3-dicarboxamide.
What is the SMILES notation for (3S,6R)-1-N-butyl-6-(4-fluorophenyl)-3-N-prop-2-enylpiperidine-1,3-dicarboxamide?
The canonical SMILES for (3S,6R)-1-N-butyl-6-(4-fluorophenyl)-3-N-prop-2-enylpiperidine-1,3-dicarboxamide is C=CCNC(=O)[C@H]1CC[C@H](c2ccc(F)cc2)N(C(=O)NCCCC)C1.
What is the InChIKey of (3S,6R)-1-N-butyl-6-(4-fluorophenyl)-3-N-prop-2-enylpiperidine-1,3-dicarboxamide?
The InChIKey is CQOXORHQDWXXJW-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H28FN3O2/c1-3-5-13-23-20(26)24-14-16(19(25)22-12-4-2)8-11-18(24)15-6-9-17(21)10-7-15/h4,6-7,9-10,16,18H,2-3,5,8,11-14H2,1H3,(H,22,25)(H,23,26)/t16-,18+/m0/s1.
What are the key properties of (3S,6R)-1-N-butyl-6-(4-fluorophenyl)-3-N-prop-2-enylpiperidine-1,3-dicarboxamide?
(3S,6R)-1-N-butyl-6-(4-fluorophenyl)-3-N-prop-2-enylpiperidine-1,3-dicarboxamide has a molecular weight of 361.46 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-1-N-butyl-6-(4-fluorophenyl)-3-N-prop-2-enylpiperidine-1,3-dicarboxamide is sourced from PubChem (CID 93328583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).