N-tert-butyl-3-[[4-[5-(phenylcarbamoylamino)pyrazine-2-carbonyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid

C30H34F3N7O5 — CID 66878516

IUPACN-tert-butyl-3-[[4-[5-(phenylcarbamoylamino)pyrazine-2-carbonyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)NC(=O)c1cccc(CN2CCN(C(=O)c3cnc(NC(=O)Nc4ccccc4)cn3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H33N7O3.C2HF3O2/c1-28(2,3)33-25(36)21-9-7-8-20(16-21)19-34-12-14-35(15-13-34)26(37)23-17-30-24(18-29-23)32-27(38)31-22-10-5-4-6-11-22;3-2(4,5)1(6)7/h4-11,16-18H,12-15,19H2,1-3H3,(H,33,36)(H2,30,31,32,38);(H,6,7)
InChIKeyGLTBGUDCWOTTKQ-UHFFFAOYSA-N
MW629.64 g/mol
LogP4.24
Rot. Bonds6

About N-tert-butyl-3-[[4-[5-(phenylcarbamoylamino)pyrazine-2-carbonyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid

N-tert-butyl-3-[[4-[5-(phenylcarbamoylamino)pyrazine-2-carbonyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 66878516) has the molecular formula C30H34F3N7O5 and a molecular weight of 629.64 g/mol. Its IUPAC name is N-tert-butyl-3-[[4-[5-(phenylcarbamoylamino)pyrazine-2-carbonyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-tert-butyl-3-[[4-[5-(phenylcarbamoylamino)pyrazine-2-carbonyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID66878516
Molecular FormulaC30H34F3N7O5
Molecular Weight629.64 g/mol
Exact Mass629.26
IUPAC NameN-tert-butyl-3-[[4-[5-(phenylcarbamoylamino)pyrazine-2-carbonyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)NC(=O)c1cccc(CN2CCN(C(=O)c3cnc(NC(=O)Nc4ccccc4)cn3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H33N7O3.C2HF3O2/c1-28(2,3)33-25(36)21-9-7-8-20(16-21)19-34-12-14-35(15-13-34)26(37)23-17-30-24(18-29-23)32-27(38)31-22-10-5-4-6-11-22;3-2(4,5)1(6)7/h4-11,16-18H,12-15,19H2,1-3H3,(H,33,36)(H2,30,31,32,38);(H,6,7)
InChIKeyGLTBGUDCWOTTKQ-UHFFFAOYSA-N
XLogP4.24
TPSA156.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.64
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-methoxyphenyl)-3-[[4-[4-(phenylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 66879689
cyclopropylmethyl N-[4-[4-[[3-(tert-butylcarbamoyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]carbamate;2,2,2-trifluoroacetic acid
CID 66897294
N-tert-butyl-3-[[4-(2,4-dimethylbenzoyl)piperazin-1-yl]methyl]benzamide
CID 143766184
(4-benzylpiperazin-1-yl)-[5-[2-(dimethylamino)ethylamino]pyrazin-2-yl]methanone
CID 109277312
N-[3-[(4-benzoylpiperazin-1-yl)methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44529879
N-tert-butyl-3-[[4-[4-(butylcarbamoylamino)-2,3-difluorobenzoyl]piperazin-1-yl]methyl]benzamide
CID 25191626
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-(tert-butylamino)pyrazin-2-yl]methanone
CID 109286369
(5-anilinopyrazin-2-yl)-(4-ethylpiperazin-1-yl)methanone
CID 109278481
3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)benzamide;2,2,2-trifluoroacetic acid
CID 44529407
N-tert-butyl-3-[[4-[4-(butylcarbamoylamino)-3-chlorobenzoyl]piperazin-1-yl]methyl]benzamide
CID 25191507
1-[5-(4-benzylpiperazin-1-yl)-2-pyridinyl]-3-phenylurea
CID 113028774
5-(4-benzylpiperazin-1-yl)-N-tert-butylpyridine-2-carboxamide
CID 109193366

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[4-[5-(phenylcarbamoylamino)pyrazine-2-carbonyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-tert-butyl-3-[[4-[5-(phenylcarbamoylamino)pyrazine-2-carbonyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (CID 66878516) is N-tert-butyl-3-[[4-[5-(phenylcarbamoylamino)pyrazine-2-carbonyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-tert-butyl-3-[[4-[5-(phenylcarbamoylamino)pyrazine-2-carbonyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-tert-butyl-3-[[4-[5-(phenylcarbamoylamino)pyrazine-2-carbonyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is CC(C)(C)NC(=O)c1cccc(CN2CCN(C(=O)c3cnc(NC(=O)Nc4ccccc4)cn3)CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-tert-butyl-3-[[4-[5-(phenylcarbamoylamino)pyrazine-2-carbonyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is GLTBGUDCWOTTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3.C2HF3O2/c1-28(2,3)33-25(36)21-9-7-8-20(16-21)19-34-12-14-35(15-13-34)26(37)23-17-30-24(18-29-23)32-27(38)31-22-10-5-4-6-11-22;3-2(4,5)1(6)7/h4-11,16-18H,12-15,19H2,1-3H3,(H,33,36)(H2,30,31,32,38);(H,6,7).
What are the key properties of N-tert-butyl-3-[[4-[5-(phenylcarbamoylamino)pyrazine-2-carbonyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
N-tert-butyl-3-[[4-[5-(phenylcarbamoylamino)pyrazine-2-carbonyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 629.64 g/mol, XLogP of 4.24, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[4-[5-(phenylcarbamoylamino)pyrazine-2-carbonyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66878516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).