(3S)-N-(4-ethoxyphenyl)-3-[3-[(3-fluorophenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide

C28H30FN3O3 — CID 92872593

IUPAC(3S)-N-(4-ethoxyphenyl)-3-[3-[(3-fluorophenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide
SMILESCCOc1ccc(NC(=O)N2CCC[C@@H](c3cccc(C(=O)NCc4cccc(F)c4)c3)C2)cc1
InChIInChI=1S/C28H30FN3O3/c1-2-35-26-13-11-25(12-14-26)31-28(34)32-15-5-9-23(19-32)21-7-4-8-22(17-21)27(33)30-18-20-6-3-10-24(29)16-20/h3-4,6-8,10-14,16-17,23H,2,5,9,15,18-19H2,1H3,(H,30,33)(H,31,34)/t23-/m1/s1
InChIKeyXMNLUNYZLLZLMY-HSZRJFAPSA-N
MW475.56 g/mol
LogP5.57
Rot. Bonds7

About (3S)-N-(4-ethoxyphenyl)-3-[3-[(3-fluorophenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide

(3S)-N-(4-ethoxyphenyl)-3-[3-[(3-fluorophenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide (PubChem CID 92872593) has the molecular formula C28H30FN3O3 and a molecular weight of 475.56 g/mol. Its IUPAC name is (3S)-N-(4-ethoxyphenyl)-3-[3-[(3-fluorophenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-ethoxyphenyl)-3-[3-[(3-fluorophenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide
PubChem CID92872593
Molecular FormulaC28H30FN3O3
Molecular Weight475.56 g/mol
Exact Mass475.23
IUPAC Name(3S)-N-(4-ethoxyphenyl)-3-[3-[(3-fluorophenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide
SMILESCCOc1ccc(NC(=O)N2CCC[C@@H](c3cccc(C(=O)NCc4cccc(F)c4)c3)C2)cc1
InChIInChI=1S/C28H30FN3O3/c1-2-35-26-13-11-25(12-14-26)31-28(34)32-15-5-9-23(19-32)21-7-4-8-22(17-21)27(33)30-18-20-6-3-10-24(29)16-20/h3-4,6-8,10-14,16-17,23H,2,5,9,15,18-19H2,1H3,(H,30,33)(H,31,34)/t23-/m1/s1
InChIKeyXMNLUNYZLLZLMY-HSZRJFAPSA-N
XLogP5.57
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-ethoxyphenyl)-3-[3-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidine-1-carboxamide
CID 46334029
3-[3-[(2,4-difluorophenyl)carbamoyl]phenyl]-N-(4-ethoxyphenyl)piperidine-1-carboxamide
CID 46334037
N-(4-ethoxyphenyl)-3-[3-[(4-methoxyphenyl)carbamoyl]phenyl]piperidine-1-carboxamide
CID 46334031
N-(4-ethoxyphenyl)-3-[3-[(5-methylfuran-2-yl)methylcarbamoyl]phenyl]piperidine-1-carboxamide
CID 46334063
3-[3-(cycloheptylcarbamoyl)phenyl]-N-(4-ethoxyphenyl)piperidine-1-carboxamide
CID 46334034
(3S)-N-(4-ethoxyphenyl)-3-[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]piperidine-1-carboxamide
CID 92872545
(3R)-3-[3-[(3-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 92891138
3-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]-N-(4-ethylphenyl)piperidine-1-carboxamide
CID 46334145
(3S)-3-[3-[(3-chlorophenyl)carbamoyl]phenyl]-N-(4-ethoxyphenyl)piperidine-1-carboxamide
CID 92872501
(3S)-3-[3-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-N-phenylpiperidine-1-carboxamide
CID 92872821
N-(4-ethylphenyl)-3-[3-[(4-methylphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide
CID 46334023
(3R)-N-(4-chlorophenyl)-3-[3-[(3-methoxyphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide
CID 92872664

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-ethoxyphenyl)-3-[3-[(3-fluorophenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide?
The IUPAC name of (3S)-N-(4-ethoxyphenyl)-3-[3-[(3-fluorophenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide (CID 92872593) is (3S)-N-(4-ethoxyphenyl)-3-[3-[(3-fluorophenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide.
What is the SMILES notation for (3S)-N-(4-ethoxyphenyl)-3-[3-[(3-fluorophenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide?
The canonical SMILES for (3S)-N-(4-ethoxyphenyl)-3-[3-[(3-fluorophenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide is CCOc1ccc(NC(=O)N2CCC[C@@H](c3cccc(C(=O)NCc4cccc(F)c4)c3)C2)cc1.
What is the InChIKey of (3S)-N-(4-ethoxyphenyl)-3-[3-[(3-fluorophenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide?
The InChIKey is XMNLUNYZLLZLMY-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H30FN3O3/c1-2-35-26-13-11-25(12-14-26)31-28(34)32-15-5-9-23(19-32)21-7-4-8-22(17-21)27(33)30-18-20-6-3-10-24(29)16-20/h3-4,6-8,10-14,16-17,23H,2,5,9,15,18-19H2,1H3,(H,30,33)(H,31,34)/t23-/m1/s1.
What are the key properties of (3S)-N-(4-ethoxyphenyl)-3-[3-[(3-fluorophenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide?
(3S)-N-(4-ethoxyphenyl)-3-[3-[(3-fluorophenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide has a molecular weight of 475.56 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-ethoxyphenyl)-3-[3-[(3-fluorophenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 92872593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).