2-chloro-N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide

C28H27Cl2N5O — CID 90023188

IUPAC2-chloro-N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide
SMILESC[C@@H]1CN(c2ccc(C(=O)Nc3ccc(Cl)c(-c4cnc5ccccc5n4)c3)c(Cl)c2)C[C@H](C)N1C
InChIInChI=1S/C28H27Cl2N5O/c1-17-15-35(16-18(2)34(17)3)20-9-10-21(24(30)13-20)28(36)32-19-8-11-23(29)22(12-19)27-14-31-25-6-4-5-7-26(25)33-27/h4-14,17-18H,15-16H2,1-3H3,(H,32,36)/t17-,18+
InChIKeyDCGGULJQSRNURU-HDICACEKSA-N
MW520.46 g/mol
LogP6.38
Rot. Bonds4

About 2-chloro-N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide

2-chloro-N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide (PubChem CID 90023188) has the molecular formula C28H27Cl2N5O and a molecular weight of 520.46 g/mol. Its IUPAC name is 2-chloro-N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide
PubChem CID90023188
Molecular FormulaC28H27Cl2N5O
Molecular Weight520.46 g/mol
Exact Mass519.16
IUPAC Name2-chloro-N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide
SMILESC[C@@H]1CN(c2ccc(C(=O)Nc3ccc(Cl)c(-c4cnc5ccccc5n4)c3)c(Cl)c2)C[C@H](C)N1C
InChIInChI=1S/C28H27Cl2N5O/c1-17-15-35(16-18(2)34(17)3)20-9-10-21(24(30)13-20)28(36)32-19-8-11-23(29)22(12-19)27-14-31-25-6-4-5-7-26(25)33-27/h4-14,17-18H,15-16H2,1-3H3,(H,32,36)/t17-,18+
InChIKeyDCGGULJQSRNURU-HDICACEKSA-N
XLogP6.38
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.46
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)phenyl]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide
CID 90030916
N-(4-chloro-3-quinoxalin-2-ylphenyl)-6-(3,5-dimethylpiperazin-1-yl)pyridine-3-carboxamide
CID 59826576
N-(4-chloro-3-quinoxalin-2-ylphenyl)-6-(2,6-dimethylmorpholin-4-yl)pyridine-3-carboxamide
CID 59826586
2-chloro-N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide
CID 59826557
2-chloro-N-[4-chloro-3-(5-ethyl-1H-imidazol-2-yl)phenyl]-4-[(3R,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]benzamide
CID 139414605
N-[4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)phenyl]-2-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide
CID 90031315
N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(1-oxothiazinan-2-yl)benzamide
CID 144620837
N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 59826588
[2-[(4-chloro-3-quinoxalin-2-ylphenyl)carbamoyl]-5-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]chloranium
CID 163491843
N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methylbenzamide;2-chloro-N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;3-chloro-N-[2-chloro-5-[[4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzoyl]amino]phenyl]benzamide;N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide
CID 160823323
N-[3-chloro-4-[1-(4-chloro-3-quinoxalin-2-ylanilino)ethenyl]phenyl]methanesulfonamide
CID 67987235
4-(3,4-dichlorophenyl)-1,2,6-trimethylpiperazine
CID 11514596

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide?
The IUPAC name of 2-chloro-N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide (CID 90023188) is 2-chloro-N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide.
What is the SMILES notation for 2-chloro-N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide?
The canonical SMILES for 2-chloro-N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide is C[C@@H]1CN(c2ccc(C(=O)Nc3ccc(Cl)c(-c4cnc5ccccc5n4)c3)c(Cl)c2)C[C@H](C)N1C.
What is the InChIKey of 2-chloro-N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide?
The InChIKey is DCGGULJQSRNURU-HDICACEKSA-N. The full InChI is InChI=1S/C28H27Cl2N5O/c1-17-15-35(16-18(2)34(17)3)20-9-10-21(24(30)13-20)28(36)32-19-8-11-23(29)22(12-19)27-14-31-25-6-4-5-7-26(25)33-27/h4-14,17-18H,15-16H2,1-3H3,(H,32,36)/t17-,18+.
What are the key properties of 2-chloro-N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide?
2-chloro-N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide has a molecular weight of 520.46 g/mol, XLogP of 6.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide is sourced from PubChem (CID 90023188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).