cyclopropylmethyl N-[4-[4-[[3-(tert-butylcarbamoyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]carbamate;2,2,2-trifluoroacetic acid

C30H37F3N4O6 — CID 66897294

IUPACcyclopropylmethyl N-[4-[4-[[3-(tert-butylcarbamoyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]carbamate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)NC(=O)c1cccc(CN2CCN(C(=O)c3ccc(NC(=O)OCC4CC4)cc3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H36N4O4.C2HF3O2/c1-28(2,3)30-25(33)23-6-4-5-21(17-23)18-31-13-15-32(16-14-31)26(34)22-9-11-24(12-10-22)29-27(35)36-19-20-7-8-20;3-2(4,5)1(6)7/h4-6,9-12,17,20H,7-8,13-16,18-19H2,1-3H3,(H,29,35)(H,30,33);(H,6,7)
InChIKeyMHWADDJVARGEQX-UHFFFAOYSA-N
MW606.64 g/mol
LogP4.76
Rot. Bonds7

About cyclopropylmethyl N-[4-[4-[[3-(tert-butylcarbamoyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]carbamate;2,2,2-trifluoroacetic acid

cyclopropylmethyl N-[4-[4-[[3-(tert-butylcarbamoyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 66897294) has the molecular formula C30H37F3N4O6 and a molecular weight of 606.64 g/mol. Its IUPAC name is cyclopropylmethyl N-[4-[4-[[3-(tert-butylcarbamoyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namecyclopropylmethyl N-[4-[4-[[3-(tert-butylcarbamoyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID66897294
Molecular FormulaC30H37F3N4O6
Molecular Weight606.64 g/mol
Exact Mass606.27
IUPAC Namecyclopropylmethyl N-[4-[4-[[3-(tert-butylcarbamoyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]carbamate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)NC(=O)c1cccc(CN2CCN(C(=O)c3ccc(NC(=O)OCC4CC4)cc3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H36N4O4.C2HF3O2/c1-28(2,3)30-25(33)23-6-4-5-21(17-23)18-31-13-15-32(16-14-31)26(34)22-9-11-24(12-10-22)29-27(35)36-19-20-7-8-20;3-2(4,5)1(6)7/h4-6,9-12,17,20H,7-8,13-16,18-19H2,1-3H3,(H,29,35)(H,30,33);(H,6,7)
InChIKeyMHWADDJVARGEQX-UHFFFAOYSA-N
XLogP4.76
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.64
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze cyclopropylmethyl N-[4-[4-[[3-(tert-butylcarbamoyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]carbamate;2,2,2-trifluoroacetic acid with MolForge

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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
N-tert-butyl-3-[[4-[5-(phenylcarbamoylamino)pyrazine-2-carbonyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 66878516
ethyl N-[4-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]phenyl]carbamate
CID 9183458
N-tert-butyl-3-[[4-(2,4-dimethylbenzoyl)piperazin-1-yl]methyl]benzamide
CID 143766184
N-[3-[(4-benzoylpiperazin-1-yl)methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44529879
N-(4-tert-butylphenyl)-3-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44529440
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
3-[[4-(4-amino-3-fluorobenzoyl)-2-methylpiperazin-1-yl]methyl]-N-tert-butylbenzamide
CID 66879095
N-tert-butyl-4-[4-(2-phenylethyl)piperazine-1-carbonyl]benzamide
CID 48851794
tert-butyl N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]carbamate
CID 31332475
N-[3-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44529883

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl N-[4-[4-[[3-(tert-butylcarbamoyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of cyclopropylmethyl N-[4-[4-[[3-(tert-butylcarbamoyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]carbamate;2,2,2-trifluoroacetic acid (CID 66897294) is cyclopropylmethyl N-[4-[4-[[3-(tert-butylcarbamoyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for cyclopropylmethyl N-[4-[4-[[3-(tert-butylcarbamoyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for cyclopropylmethyl N-[4-[4-[[3-(tert-butylcarbamoyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]carbamate;2,2,2-trifluoroacetic acid is CC(C)(C)NC(=O)c1cccc(CN2CCN(C(=O)c3ccc(NC(=O)OCC4CC4)cc3)CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of cyclopropylmethyl N-[4-[4-[[3-(tert-butylcarbamoyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is MHWADDJVARGEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4.C2HF3O2/c1-28(2,3)30-25(33)23-6-4-5-21(17-23)18-31-13-15-32(16-14-31)26(34)22-9-11-24(12-10-22)29-27(35)36-19-20-7-8-20;3-2(4,5)1(6)7/h4-6,9-12,17,20H,7-8,13-16,18-19H2,1-3H3,(H,29,35)(H,30,33);(H,6,7).
What are the key properties of cyclopropylmethyl N-[4-[4-[[3-(tert-butylcarbamoyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]carbamate;2,2,2-trifluoroacetic acid?
cyclopropylmethyl N-[4-[4-[[3-(tert-butylcarbamoyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 606.64 g/mol, XLogP of 4.76, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl N-[4-[4-[[3-(tert-butylcarbamoyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66897294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).