N-[(4-chlorophenyl)methyl]-4-[(2S)-2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide

C29H31ClN4O3 — CID 92771149

IUPACN-[(4-chlorophenyl)methyl]-4-[(2S)-2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
SMILESCOc1cccc([C@@H](CN2CCN(C(=O)NCc3ccc(Cl)cc3)CC2)OCc2ccc(C#N)cc2)c1
InChIInChI=1S/C29H31ClN4O3/c1-36-27-4-2-3-25(17-27)28(37-21-24-7-5-22(18-31)6-8-24)20-33-13-15-34(16-14-33)29(35)32-19-23-9-11-26(30)12-10-23/h2-12,17,28H,13-16,19-21H2,1H3,(H,32,35)/t28-/m1/s1
InChIKeyKGGMTOMGHLJZAZ-MUUNZHRXSA-N
MW519.05 g/mol
LogP5.01
Rot. Bonds9

About N-[(4-chlorophenyl)methyl]-4-[(2S)-2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide

N-[(4-chlorophenyl)methyl]-4-[(2S)-2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide (PubChem CID 92771149) has the molecular formula C29H31ClN4O3 and a molecular weight of 519.05 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-[(2S)-2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-[(2S)-2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
PubChem CID92771149
Molecular FormulaC29H31ClN4O3
Molecular Weight519.05 g/mol
Exact Mass518.21
IUPAC NameN-[(4-chlorophenyl)methyl]-4-[(2S)-2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
SMILESCOc1cccc([C@@H](CN2CCN(C(=O)NCc3ccc(Cl)cc3)CC2)OCc2ccc(C#N)cc2)c1
InChIInChI=1S/C29H31ClN4O3/c1-36-27-4-2-3-25(17-27)28(37-21-24-7-5-22(18-31)6-8-24)20-33-13-15-34(16-14-33)29(35)32-19-23-9-11-26(30)12-10-23/h2-12,17,28H,13-16,19-21H2,1H3,(H,32,35)/t28-/m1/s1
InChIKeyKGGMTOMGHLJZAZ-MUUNZHRXSA-N
XLogP5.01
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.05
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-chlorophenyl)methyl]-4-[(2S)-2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 93017286
4-[[(1R)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92772239
methyl 4-[4-[2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-4-oxobutanoate
CID 46090358
4-[[(1R)-2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92772172
4-[[(1R)-2-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92771243
4-[[2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 46092437
4-[[(1R)-2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92771254
4-[[(1R)-2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92820372
4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 93017263
(2,4-dichlorophenyl)-[4-[2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazin-1-yl]methanone
CID 46092347
methyl 4-[[(1S)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 92772055
4-[[(1R)-2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile
CID 98379540

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-[(2S)-2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-[(2S)-2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide (CID 92771149) is N-[(4-chlorophenyl)methyl]-4-[(2S)-2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-[(2S)-2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-[(2S)-2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide is COc1cccc([C@@H](CN2CCN(C(=O)NCc3ccc(Cl)cc3)CC2)OCc2ccc(C#N)cc2)c1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-[(2S)-2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide?
The InChIKey is KGGMTOMGHLJZAZ-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H31ClN4O3/c1-36-27-4-2-3-25(17-27)28(37-21-24-7-5-22(18-31)6-8-24)20-33-13-15-34(16-14-33)29(35)32-19-23-9-11-26(30)12-10-23/h2-12,17,28H,13-16,19-21H2,1H3,(H,32,35)/t28-/m1/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-4-[(2S)-2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide?
N-[(4-chlorophenyl)methyl]-4-[(2S)-2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide has a molecular weight of 519.05 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-4-[(2S)-2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 92771149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).