N-(2-methoxyphenyl)-3-[[4-[4-(phenylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid

C35H34F3N5O6 — CID 66879689

IUPACN-(2-methoxyphenyl)-3-[[4-[4-(phenylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1NC(=O)c1cccc(CN2CCN(C(=O)c3ccc(NC(=O)Nc4ccccc4)cc3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H33N5O4.C2HF3O2/c1-42-30-13-6-5-12-29(30)36-31(39)26-9-7-8-24(22-26)23-37-18-20-38(21-19-37)32(40)25-14-16-28(17-15-25)35-33(41)34-27-10-3-2-4-11-27;3-2(4,5)1(6)7/h2-17,22H,18-21,23H2,1H3,(H,36,39)(H2,34,35,41);(H,6,7)
InChIKeyGRMBYJHZBVESDK-UHFFFAOYSA-N
MW677.68 g/mol
LogP6.18
Rot. Bonds8

About N-(2-methoxyphenyl)-3-[[4-[4-(phenylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid

N-(2-methoxyphenyl)-3-[[4-[4-(phenylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 66879689) has the molecular formula C35H34F3N5O6 and a molecular weight of 677.68 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-3-[[4-[4-(phenylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-3-[[4-[4-(phenylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID66879689
Molecular FormulaC35H34F3N5O6
Molecular Weight677.68 g/mol
Exact Mass677.25
IUPAC NameN-(2-methoxyphenyl)-3-[[4-[4-(phenylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1NC(=O)c1cccc(CN2CCN(C(=O)c3ccc(NC(=O)Nc4ccccc4)cc3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H33N5O4.C2HF3O2/c1-42-30-13-6-5-12-29(30)36-31(39)26-9-7-8-24(22-26)23-37-18-20-38(21-19-37)32(40)25-14-16-28(17-15-25)35-33(41)34-27-10-3-2-4-11-27;3-2(4,5)1(6)7/h2-17,22H,18-21,23H2,1H3,(H,36,39)(H2,34,35,41);(H,6,7)
InChIKeyGRMBYJHZBVESDK-UHFFFAOYSA-N
XLogP6.18
TPSA140.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.68
LogP ≤ 56.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methoxyphenyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43920263
N-tert-butyl-3-[[4-[5-(phenylcarbamoylamino)pyrazine-2-carbonyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 66878516
cyclopropylmethyl N-[4-[4-[[3-(tert-butylcarbamoyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]carbamate;2,2,2-trifluoroacetic acid
CID 66897294
3-(pyrrolidin-1-ylmethyl)-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 60560548
N-[3-[(4-benzoylpiperazin-1-yl)methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44529879
3-(azepane-1-carbonyl)-N-(2-methoxyphenyl)benzamide
CID 109056708
N-[3-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44529883
3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)benzamide;2,2,2-trifluoroacetic acid
CID 44529407
4-[(2-methoxyphenyl)carbamoylamino]benzoic acid
CID 853793
4-(azepan-1-ylmethyl)-N-(2-methoxyphenyl)benzamide
CID 43920267
N-[2-(difluoromethoxy)phenyl]-3-(pyrrolidin-1-ylmethyl)benzamide
CID 60560740
N-[4-[(2-methoxyphenyl)carbamoyl]phenyl]-3-phenylmethoxybenzamide
CID 26522423

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-3-[[4-[4-(phenylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2-methoxyphenyl)-3-[[4-[4-(phenylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (CID 66879689) is N-(2-methoxyphenyl)-3-[[4-[4-(phenylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2-methoxyphenyl)-3-[[4-[4-(phenylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2-methoxyphenyl)-3-[[4-[4-(phenylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is COc1ccccc1NC(=O)c1cccc(CN2CCN(C(=O)c3ccc(NC(=O)Nc4ccccc4)cc3)CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2-methoxyphenyl)-3-[[4-[4-(phenylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is GRMBYJHZBVESDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O4.C2HF3O2/c1-42-30-13-6-5-12-29(30)36-31(39)26-9-7-8-24(22-26)23-37-18-20-38(21-19-37)32(40)25-14-16-28(17-15-25)35-33(41)34-27-10-3-2-4-11-27;3-2(4,5)1(6)7/h2-17,22H,18-21,23H2,1H3,(H,36,39)(H2,34,35,41);(H,6,7).
What are the key properties of N-(2-methoxyphenyl)-3-[[4-[4-(phenylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
N-(2-methoxyphenyl)-3-[[4-[4-(phenylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 677.68 g/mol, XLogP of 6.18, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-3-[[4-[4-(phenylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66879689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).