N-[(3,5-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-2-[4-(phenylcarbamoylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid

C29H30Cl2F3N5O4 — CID 44528653

IUPACN-[(3,5-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-2-[4-(phenylcarbamoylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCN1CCN(C(C(=O)NCc2cc(Cl)cc(Cl)c2)c2ccc(NC(=O)Nc3ccccc3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29Cl2N5O2.C2HF3O2/c1-33-11-13-34(14-12-33)25(26(35)30-18-19-15-21(28)17-22(29)16-19)20-7-9-24(10-8-20)32-27(36)31-23-5-3-2-4-6-23;3-2(4,5)1(6)7/h2-10,15-17,25H,11-14,18H2,1H3,(H,30,35)(H2,31,32,36);(H,6,7)
InChIKeyVGXRSNJIULYIBN-UHFFFAOYSA-N
MW640.49 g/mol
LogP5.88
Rot. Bonds7

About N-[(3,5-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-2-[4-(phenylcarbamoylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid

N-[(3,5-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-2-[4-(phenylcarbamoylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 44528653) has the molecular formula C29H30Cl2F3N5O4 and a molecular weight of 640.49 g/mol. Its IUPAC name is N-[(3,5-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-2-[4-(phenylcarbamoylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3,5-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-2-[4-(phenylcarbamoylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID44528653
Molecular FormulaC29H30Cl2F3N5O4
Molecular Weight640.49 g/mol
Exact Mass639.16
IUPAC NameN-[(3,5-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-2-[4-(phenylcarbamoylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCN1CCN(C(C(=O)NCc2cc(Cl)cc(Cl)c2)c2ccc(NC(=O)Nc3ccccc3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29Cl2N5O2.C2HF3O2/c1-33-11-13-34(14-12-33)25(26(35)30-18-19-15-21(28)17-22(29)16-19)20-7-9-24(10-8-20)32-27(36)31-23-5-3-2-4-6-23;3-2(4,5)1(6)7/h2-10,15-17,25H,11-14,18H2,1H3,(H,30,35)(H2,31,32,36);(H,6,7)
InChIKeyVGXRSNJIULYIBN-UHFFFAOYSA-N
XLogP5.88
TPSA114.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.49
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea
CID 112507265
(2S)-N-(3-chloro-4-methylphenyl)-2-(4-methylpiperazin-1-yl)-2-phenylacetamide
CID 8896671
N'-(3,5-dichlorophenyl)-2-(4-methylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenyl]acetohydrazide
CID 25123241
(2R)-2-(4-methylpiperazin-1-yl)-2-phenyl-N-propylacetamide
CID 94820416
2-[[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]amino]acetic acid
CID 119350173
2-dibenzothiophen-4-yl-N-[(3,5-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)acetamide;formic acid
CID 90706019
N-benzyl-2-(4-methylpiperazin-1-yl)-2-pyridin-3-ylacetamide
CID 164930531
(2S)-N-(3-chloro-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-2-phenylacetamide
CID 8896685
(2R)-N-(3-chloro-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-2-phenylacetamide
CID 8896689
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-phenylacetamide
CID 22086513
1-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea
CID 7384639
2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 56538727

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-2-[4-(phenylcarbamoylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3,5-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-2-[4-(phenylcarbamoylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid (CID 44528653) is N-[(3,5-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-2-[4-(phenylcarbamoylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3,5-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-2-[4-(phenylcarbamoylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3,5-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-2-[4-(phenylcarbamoylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid is CN1CCN(C(C(=O)NCc2cc(Cl)cc(Cl)c2)c2ccc(NC(=O)Nc3ccccc3)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3,5-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-2-[4-(phenylcarbamoylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is VGXRSNJIULYIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N5O2.C2HF3O2/c1-33-11-13-34(14-12-33)25(26(35)30-18-19-15-21(28)17-22(29)16-19)20-7-9-24(10-8-20)32-27(36)31-23-5-3-2-4-6-23;3-2(4,5)1(6)7/h2-10,15-17,25H,11-14,18H2,1H3,(H,30,35)(H2,31,32,36);(H,6,7).
What are the key properties of N-[(3,5-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-2-[4-(phenylcarbamoylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid?
N-[(3,5-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-2-[4-(phenylcarbamoylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 640.49 g/mol, XLogP of 5.88, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-2-[4-(phenylcarbamoylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44528653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).