N-[1-[2-[4-(3-cyanophenyl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]ethyl]piperidin-4-yl]acetamide

C29H29Cl2N5O2 — CID 59037368

IUPACN-[1-[2-[4-(3-cyanophenyl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]ethyl]piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(CCN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIInChI=1S/C29H29Cl2N5O2/c1-20(37)33-26-9-11-35(12-10-26)13-14-36(29(38)34-27-17-24(30)16-25(31)18-27)28-7-5-22(6-8-28)23-4-2-3-21(15-23)19-32/h2-8,15-18,26H,9-14H2,1H3,(H,33,37)(H,34,38)
InChIKeyHBYOZWBRZNTPLP-UHFFFAOYSA-N
MW550.49 g/mol
LogP6.17
Rot. Bonds7

About N-[1-[2-[4-(3-cyanophenyl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]ethyl]piperidin-4-yl]acetamide

N-[1-[2-[4-(3-cyanophenyl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]ethyl]piperidin-4-yl]acetamide (PubChem CID 59037368) has the molecular formula C29H29Cl2N5O2 and a molecular weight of 550.49 g/mol. Its IUPAC name is N-[1-[2-[4-(3-cyanophenyl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]ethyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[2-[4-(3-cyanophenyl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]ethyl]piperidin-4-yl]acetamide
PubChem CID59037368
Molecular FormulaC29H29Cl2N5O2
Molecular Weight550.49 g/mol
Exact Mass549.17
IUPAC NameN-[1-[2-[4-(3-cyanophenyl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]ethyl]piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(CCN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIInChI=1S/C29H29Cl2N5O2/c1-20(37)33-26-9-11-35(12-10-26)13-14-36(29(38)34-27-17-24(30)16-25(31)18-27)28-7-5-22(6-8-28)23-4-2-3-21(15-23)19-32/h2-8,15-18,26H,9-14H2,1H3,(H,33,37)(H,34,38)
InChIKeyHBYOZWBRZNTPLP-UHFFFAOYSA-N
XLogP6.17
TPSA88.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.49
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3-cyanophenyl)phenyl]-3-(3,5-dichlorophenyl)-1-[2-[(3R)-3-(2-oxopyrrolidin-1-yl)pyrrolidin-1-yl]ethyl]urea
CID 59037257
ethyl N-[(3R)-1-[2-[4-(3-aminophenyl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]ethyl]pyrrolidin-3-yl]carbamate
CID 89129601
3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(1-ethylpiperidin-4-yl)ethyl]urea
CID 59037289
1-[1-(1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-1-[4-(3-cyanophenyl)phenyl]-3-(3,5-dichlorophenyl)urea
CID 154071699
1-[4-(3-cyanophenyl)phenyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]urea
CID 11260997
1-[4-(3-cyanophenyl)phenyl]-1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 59037300
2-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]acetamide;N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-[(3R)-3-hydroxypyrrolidin-1-yl]propanamide;2-[[4-(3-cyanophenyl)phenyl]methyl-(2-pyrrolidin-1-ylethylcarbamoyl)amino]-N-(3,5-dichlorophenyl)acetamide
CID 160806659
1-[4-(3-cyanophenyl)phenyl]-1-[2-(2-cyanopyrrolidin-1-yl)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 142154702
3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[3-(diethylamino)propyl]urea
CID 59037402
3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(ethylamino)ethyl]urea
CID 59037273
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)phenyl]-1-[2-(dimethylamino)ethyl]urea
CID 59037321
1-[4-(3-cyanophenyl)phenyl]-1-[2-(cyclopropylamino)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 59037384

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[4-(3-cyanophenyl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]ethyl]piperidin-4-yl]acetamide?
The IUPAC name of N-[1-[2-[4-(3-cyanophenyl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]ethyl]piperidin-4-yl]acetamide (CID 59037368) is N-[1-[2-[4-(3-cyanophenyl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]ethyl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-[1-[2-[4-(3-cyanophenyl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]ethyl]piperidin-4-yl]acetamide?
The canonical SMILES for N-[1-[2-[4-(3-cyanophenyl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]ethyl]piperidin-4-yl]acetamide is CC(=O)NC1CCN(CCN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(-c3cccc(C#N)c3)cc2)CC1.
What is the InChIKey of N-[1-[2-[4-(3-cyanophenyl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]ethyl]piperidin-4-yl]acetamide?
The InChIKey is HBYOZWBRZNTPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N5O2/c1-20(37)33-26-9-11-35(12-10-26)13-14-36(29(38)34-27-17-24(30)16-25(31)18-27)28-7-5-22(6-8-28)23-4-2-3-21(15-23)19-32/h2-8,15-18,26H,9-14H2,1H3,(H,33,37)(H,34,38).
What are the key properties of N-[1-[2-[4-(3-cyanophenyl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]ethyl]piperidin-4-yl]acetamide?
N-[1-[2-[4-(3-cyanophenyl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]ethyl]piperidin-4-yl]acetamide has a molecular weight of 550.49 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[4-(3-cyanophenyl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]ethyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 59037368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).