(3S)-3-[3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide

C25H33N3O3 — CID 92872947

IUPAC(3S)-3-[3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
SMILESCOc1ccc([C@@H](C)NC(=O)c2cccc([C@@H]3CCCN(C(=O)NC(C)C)C3)c2)cc1
InChIInChI=1S/C25H33N3O3/c1-17(2)26-25(30)28-14-6-9-22(16-28)20-7-5-8-21(15-20)24(29)27-18(3)19-10-12-23(31-4)13-11-19/h5,7-8,10-13,15,17-18,22H,6,9,14,16H2,1-4H3,(H,26,30)(H,27,29)/t18-,22-/m1/s1
InChIKeyLFOWEKJFEABREW-XMSQKQJNSA-N
MW423.56 g/mol
LogP4.48
Rot. Bonds6

About (3S)-3-[3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide

(3S)-3-[3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide (PubChem CID 92872947) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is (3S)-3-[3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
PubChem CID92872947
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name(3S)-3-[3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
SMILESCOc1ccc([C@@H](C)NC(=O)c2cccc([C@@H]3CCCN(C(=O)NC(C)C)C3)c2)cc1
InChIInChI=1S/C25H33N3O3/c1-17(2)26-25(30)28-14-6-9-22(16-28)20-7-5-8-21(15-20)24(29)27-18(3)19-10-12-23(31-4)13-11-19/h5,7-8,10-13,15,17-18,22H,6,9,14,16H2,1-4H3,(H,26,30)(H,27,29)/t18-,22-/m1/s1
InChIKeyLFOWEKJFEABREW-XMSQKQJNSA-N
XLogP4.48
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[1-(4-ethoxyphenyl)ethylcarbamoyl]phenyl]-N-ethylpiperidine-1-carboxamide
CID 50788876
3-[3-[(2,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 50789015
(3R)-N-ethyl-3-[3-[[(1S)-1-(4-methoxyphenyl)propyl]carbamoyl]phenyl]piperidine-1-carboxamide
CID 92891112
(3S)-3-[3-[[(2S)-butan-2-yl]carbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 92891172
(3R)-3-[3-[[(1S)-1-(4-ethylphenyl)ethyl]carbamoyl]phenyl]-N-methylpiperidine-1-carboxamide
CID 92891474
(3R)-N-ethyl-3-[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]phenyl]piperidine-1-carboxamide
CID 92891102
3-[3-(cyclopropylcarbamoyl)phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 50789048
3-[3-(azepane-1-carbonyl)phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 46334254
(3R)-3-[3-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 92891212
(3S)-3-[3-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-N-methylpiperidine-1-carboxamide
CID 92890941
3-[3-[(2-chlorophenyl)carbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 50789013
3-[3-[(4-ethylphenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 50789050

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide?
The IUPAC name of (3S)-3-[3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide (CID 92872947) is (3S)-3-[3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide.
What is the SMILES notation for (3S)-3-[3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide?
The canonical SMILES for (3S)-3-[3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide is COc1ccc([C@@H](C)NC(=O)c2cccc([C@@H]3CCCN(C(=O)NC(C)C)C3)c2)cc1.
What is the InChIKey of (3S)-3-[3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide?
The InChIKey is LFOWEKJFEABREW-XMSQKQJNSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-17(2)26-25(30)28-14-6-9-22(16-28)20-7-5-8-21(15-20)24(29)27-18(3)19-10-12-23(31-4)13-11-19/h5,7-8,10-13,15,17-18,22H,6,9,14,16H2,1-4H3,(H,26,30)(H,27,29)/t18-,22-/m1/s1.
What are the key properties of (3S)-3-[3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide?
(3S)-3-[3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide has a molecular weight of 423.56 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide is sourced from PubChem (CID 92872947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).