(3R)-N-[(2S)-1-[(2,5-dimethylphenyl)methylamino]-1-oxobutan-2-yl]-1-[(2-fluorophenyl)methyl]piperidine-3-carboxamide

C26H34FN3O2 — CID 166429239

IUPAC(3R)-N-[(2S)-1-[(2,5-dimethylphenyl)methylamino]-1-oxobutan-2-yl]-1-[(2-fluorophenyl)methyl]piperidine-3-carboxamide
SMILESCC[C@H](NC(=O)[C@@H]1CCCN(Cc2ccccc2F)C1)C(=O)NCc1cc(C)ccc1C
InChIInChI=1S/C26H34FN3O2/c1-4-24(26(32)28-15-22-14-18(2)11-12-19(22)3)29-25(31)21-9-7-13-30(17-21)16-20-8-5-6-10-23(20)27/h5-6,8,10-12,14,21,24H,4,7,9,13,15-17H2,1-3H3,(H,28,32)(H,29,31)/t21-,24+/m1/s1
InChIKeyBTYSCWSVTZZUSS-QPPBQGQZSA-N
MW439.58 g/mol
LogP3.87
Rot. Bonds8

About (3R)-N-[(2S)-1-[(2,5-dimethylphenyl)methylamino]-1-oxobutan-2-yl]-1-[(2-fluorophenyl)methyl]piperidine-3-carboxamide

(3R)-N-[(2S)-1-[(2,5-dimethylphenyl)methylamino]-1-oxobutan-2-yl]-1-[(2-fluorophenyl)methyl]piperidine-3-carboxamide (PubChem CID 166429239) has the molecular formula C26H34FN3O2 and a molecular weight of 439.58 g/mol. Its IUPAC name is (3R)-N-[(2S)-1-[(2,5-dimethylphenyl)methylamino]-1-oxobutan-2-yl]-1-[(2-fluorophenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2S)-1-[(2,5-dimethylphenyl)methylamino]-1-oxobutan-2-yl]-1-[(2-fluorophenyl)methyl]piperidine-3-carboxamide
PubChem CID166429239
Molecular FormulaC26H34FN3O2
Molecular Weight439.58 g/mol
Exact Mass439.26
IUPAC Name(3R)-N-[(2S)-1-[(2,5-dimethylphenyl)methylamino]-1-oxobutan-2-yl]-1-[(2-fluorophenyl)methyl]piperidine-3-carboxamide
SMILESCC[C@H](NC(=O)[C@@H]1CCCN(Cc2ccccc2F)C1)C(=O)NCc1cc(C)ccc1C
InChIInChI=1S/C26H34FN3O2/c1-4-24(26(32)28-15-22-14-18(2)11-12-19(22)3)29-25(31)21-9-7-13-30(17-21)16-20-8-5-6-10-23(20)27/h5-6,8,10-12,14,21,24H,4,7,9,13,15-17H2,1-3H3,(H,28,32)(H,29,31)/t21-,24+/m1/s1
InChIKeyBTYSCWSVTZZUSS-QPPBQGQZSA-N
XLogP3.87
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-fluorophenyl)methyl]-N-pentan-2-ylpiperidine-3-carboxamide
CID 43924676
N-benzhydryl-1-[(2-fluorophenyl)methyl]piperidine-3-carboxamide
CID 43925897
1-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 43918336
N-(5-chloro-2-methylphenyl)-1-[(2-fluorophenyl)methyl]piperidine-3-carboxamide
CID 43921605
N-(3-ethoxypropyl)-1-[(2-fluorophenyl)methyl]piperidine-3-carboxamide
CID 43923972
N-tert-butyl-1-[(2-fluorophenyl)methyl]piperidine-3-carboxamide
CID 43918466
1-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]ethanone
CID 63846661
N-(2-aminoethyl)-1-[(2-hydroxy-5-methylphenyl)methyl]piperidine-3-carboxamide
CID 63325355
N-[(2-chlorophenyl)methyl]-1-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 43924153
3-N-[(2-fluorophenyl)methyl]-1-N-propan-2-ylpiperidine-1,3-dicarboxamide
CID 42959130
1-[(2-ethylphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 136534264
(3R)-1-[(2,5-dimethylphenyl)methyl]-N,N-diethylpiperidine-3-carboxamide
CID 2057088

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-1-[(2,5-dimethylphenyl)methylamino]-1-oxobutan-2-yl]-1-[(2-fluorophenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[(2S)-1-[(2,5-dimethylphenyl)methylamino]-1-oxobutan-2-yl]-1-[(2-fluorophenyl)methyl]piperidine-3-carboxamide (CID 166429239) is (3R)-N-[(2S)-1-[(2,5-dimethylphenyl)methylamino]-1-oxobutan-2-yl]-1-[(2-fluorophenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2S)-1-[(2,5-dimethylphenyl)methylamino]-1-oxobutan-2-yl]-1-[(2-fluorophenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(2S)-1-[(2,5-dimethylphenyl)methylamino]-1-oxobutan-2-yl]-1-[(2-fluorophenyl)methyl]piperidine-3-carboxamide is CC[C@H](NC(=O)[C@@H]1CCCN(Cc2ccccc2F)C1)C(=O)NCc1cc(C)ccc1C.
What is the InChIKey of (3R)-N-[(2S)-1-[(2,5-dimethylphenyl)methylamino]-1-oxobutan-2-yl]-1-[(2-fluorophenyl)methyl]piperidine-3-carboxamide?
The InChIKey is BTYSCWSVTZZUSS-QPPBQGQZSA-N. The full InChI is InChI=1S/C26H34FN3O2/c1-4-24(26(32)28-15-22-14-18(2)11-12-19(22)3)29-25(31)21-9-7-13-30(17-21)16-20-8-5-6-10-23(20)27/h5-6,8,10-12,14,21,24H,4,7,9,13,15-17H2,1-3H3,(H,28,32)(H,29,31)/t21-,24+/m1/s1.
What are the key properties of (3R)-N-[(2S)-1-[(2,5-dimethylphenyl)methylamino]-1-oxobutan-2-yl]-1-[(2-fluorophenyl)methyl]piperidine-3-carboxamide?
(3R)-N-[(2S)-1-[(2,5-dimethylphenyl)methylamino]-1-oxobutan-2-yl]-1-[(2-fluorophenyl)methyl]piperidine-3-carboxamide has a molecular weight of 439.58 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2S)-1-[(2,5-dimethylphenyl)methylamino]-1-oxobutan-2-yl]-1-[(2-fluorophenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 166429239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).