(3S)-N-ethyl-3-[[4-(4-methoxyphenyl)phenyl]methyl]-1-[(1R,2S)-2-methylcyclopropanecarbonyl]piperidine-3-carboxamide

C27H34N2O3 — CID 92591842

IUPAC(3S)-N-ethyl-3-[[4-(4-methoxyphenyl)phenyl]methyl]-1-[(1R,2S)-2-methylcyclopropanecarbonyl]piperidine-3-carboxamide
SMILESCCNC(=O)[C@]1(Cc2ccc(-c3ccc(OC)cc3)cc2)CCCN(C(=O)[C@@H]2C[C@@H]2C)C1
InChIInChI=1S/C27H34N2O3/c1-4-28-26(31)27(14-5-15-29(18-27)25(30)24-16-19(24)2)17-20-6-8-21(9-7-20)22-10-12-23(32-3)13-11-22/h6-13,19,24H,4-5,14-18H2,1-3H3,(H,28,31)/t19-,24+,27-/m0/s1
InChIKeyQAFYVBQVNDAJLC-MATUZCBOSA-N
MW434.58 g/mol
LogP4.31
Rot. Bonds7

About (3S)-N-ethyl-3-[[4-(4-methoxyphenyl)phenyl]methyl]-1-[(1R,2S)-2-methylcyclopropanecarbonyl]piperidine-3-carboxamide

(3S)-N-ethyl-3-[[4-(4-methoxyphenyl)phenyl]methyl]-1-[(1R,2S)-2-methylcyclopropanecarbonyl]piperidine-3-carboxamide (PubChem CID 92591842) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is (3S)-N-ethyl-3-[[4-(4-methoxyphenyl)phenyl]methyl]-1-[(1R,2S)-2-methylcyclopropanecarbonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-ethyl-3-[[4-(4-methoxyphenyl)phenyl]methyl]-1-[(1R,2S)-2-methylcyclopropanecarbonyl]piperidine-3-carboxamide
PubChem CID92591842
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Name(3S)-N-ethyl-3-[[4-(4-methoxyphenyl)phenyl]methyl]-1-[(1R,2S)-2-methylcyclopropanecarbonyl]piperidine-3-carboxamide
SMILESCCNC(=O)[C@]1(Cc2ccc(-c3ccc(OC)cc3)cc2)CCCN(C(=O)[C@@H]2C[C@@H]2C)C1
InChIInChI=1S/C27H34N2O3/c1-4-28-26(31)27(14-5-15-29(18-27)25(30)24-16-19(24)2)17-20-6-8-21(9-7-20)22-10-12-23(32-3)13-11-22/h6-13,19,24H,4-5,14-18H2,1-3H3,(H,28,31)/t19-,24+,27-/m0/s1
InChIKeyQAFYVBQVNDAJLC-MATUZCBOSA-N
XLogP4.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-ethyl-1-[(1S,2S)-2-methylcyclopropanecarbonyl]-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92591856
N-ethyl-1-(2-methylcyclopropanecarbonyl)-3-[(2-phenylphenyl)methyl]piperidine-3-carboxamide
CID 110232027
(3S)-3-[[4-(4-methoxyphenyl)phenyl]methyl]-N-methyl-1-propanoylpiperidine-3-carboxamide
CID 92585094
(3R)-3-[[4-(4-methoxyphenyl)phenyl]methyl]-N-methyl-1-propanoylpiperidine-3-carboxamide
CID 92585095
(3S)-N-ethyl-1-[(1R,2R)-2-methylcyclopropanecarbonyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 124910036
(3S)-N-methyl-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92583392
(3S)-1-(cyclohexanecarbonyl)-N-ethyl-3-[(4-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92591906
1-(cyclopentanecarbonyl)-N-ethyl-3-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 110231496
(3S)-1-(cyclopropanecarbonyl)-N-ethyl-3-[[4-(2-fluorophenyl)phenyl]methyl]piperidine-3-carboxamide
CID 92591824
(3S)-3-[[4-(4-methoxyphenyl)phenyl]methyl]-1-[(2R)-5-oxopyrrolidine-2-carbonyl]piperidine-3-carboxamide
CID 92596864
(3R)-N-ethyl-1-[(1S,2S)-2-methylcyclopropanecarbonyl]-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592232
1-(cyclopropanecarbonyl)-N-ethyl-3-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 110231502

Frequently Asked Questions

What is the IUPAC name of (3S)-N-ethyl-3-[[4-(4-methoxyphenyl)phenyl]methyl]-1-[(1R,2S)-2-methylcyclopropanecarbonyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-ethyl-3-[[4-(4-methoxyphenyl)phenyl]methyl]-1-[(1R,2S)-2-methylcyclopropanecarbonyl]piperidine-3-carboxamide (CID 92591842) is (3S)-N-ethyl-3-[[4-(4-methoxyphenyl)phenyl]methyl]-1-[(1R,2S)-2-methylcyclopropanecarbonyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-ethyl-3-[[4-(4-methoxyphenyl)phenyl]methyl]-1-[(1R,2S)-2-methylcyclopropanecarbonyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-ethyl-3-[[4-(4-methoxyphenyl)phenyl]methyl]-1-[(1R,2S)-2-methylcyclopropanecarbonyl]piperidine-3-carboxamide is CCNC(=O)[C@]1(Cc2ccc(-c3ccc(OC)cc3)cc2)CCCN(C(=O)[C@@H]2C[C@@H]2C)C1.
What is the InChIKey of (3S)-N-ethyl-3-[[4-(4-methoxyphenyl)phenyl]methyl]-1-[(1R,2S)-2-methylcyclopropanecarbonyl]piperidine-3-carboxamide?
The InChIKey is QAFYVBQVNDAJLC-MATUZCBOSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-4-28-26(31)27(14-5-15-29(18-27)25(30)24-16-19(24)2)17-20-6-8-21(9-7-20)22-10-12-23(32-3)13-11-22/h6-13,19,24H,4-5,14-18H2,1-3H3,(H,28,31)/t19-,24+,27-/m0/s1.
What are the key properties of (3S)-N-ethyl-3-[[4-(4-methoxyphenyl)phenyl]methyl]-1-[(1R,2S)-2-methylcyclopropanecarbonyl]piperidine-3-carboxamide?
(3S)-N-ethyl-3-[[4-(4-methoxyphenyl)phenyl]methyl]-1-[(1R,2S)-2-methylcyclopropanecarbonyl]piperidine-3-carboxamide has a molecular weight of 434.58 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-ethyl-3-[[4-(4-methoxyphenyl)phenyl]methyl]-1-[(1R,2S)-2-methylcyclopropanecarbonyl]piperidine-3-carboxamide is sourced from PubChem (CID 92591842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).