tert-butyl N-[3-[4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(trifluoromethoxy)benzenecarboximidoyl]anilino]propyl]carbamate

C34H41ClF3N5O3 — CID 145323630

IUPACtert-butyl N-[3-[4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(trifluoromethoxy)benzenecarboximidoyl]anilino]propyl]carbamate
SMILES[H]/N=C(\c1ccc(OC(F)(F)F)cc1)c1cc(CN2CCN(Cc3ccccc3Cl)CC2)ccc1NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C34H41ClF3N5O3/c1-33(2,3)46-32(44)41-16-6-15-40-30-14-9-24(21-28(30)31(39)25-10-12-27(13-11-25)45-34(36,37)38)22-42-17-19-43(20-18-42)23-26-7-4-5-8-29(26)35/h4-5,7-14,21,39-40H,6,15-20,22-23H2,1-3H3,(H,41,44)/b39-31+
InChIKeyWGXZMIZEUCOYAY-KGHBKMJJSA-N
MW660.18 g/mol
LogP7.30
Rot. Bonds12

About tert-butyl N-[3-[4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(trifluoromethoxy)benzenecarboximidoyl]anilino]propyl]carbamate

tert-butyl N-[3-[4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(trifluoromethoxy)benzenecarboximidoyl]anilino]propyl]carbamate (PubChem CID 145323630) has the molecular formula C34H41ClF3N5O3 and a molecular weight of 660.18 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(trifluoromethoxy)benzenecarboximidoyl]anilino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(trifluoromethoxy)benzenecarboximidoyl]anilino]propyl]carbamate
PubChem CID145323630
Molecular FormulaC34H41ClF3N5O3
Molecular Weight660.18 g/mol
Exact Mass659.29
IUPAC Nametert-butyl N-[3-[4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(trifluoromethoxy)benzenecarboximidoyl]anilino]propyl]carbamate
SMILES[H]/N=C(\c1ccc(OC(F)(F)F)cc1)c1cc(CN2CCN(Cc3ccccc3Cl)CC2)ccc1NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C34H41ClF3N5O3/c1-33(2,3)46-32(44)41-16-6-15-40-30-14-9-24(21-28(30)31(39)25-10-12-27(13-11-25)45-34(36,37)38)22-42-17-19-43(20-18-42)23-26-7-4-5-8-29(26)35/h4-5,7-14,21,39-40H,6,15-20,22-23H2,1-3H3,(H,41,44)/b39-31+
InChIKeyWGXZMIZEUCOYAY-KGHBKMJJSA-N
XLogP7.30
TPSA89.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.18
LogP ≤ 57.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[4-(hydroxymethyl)-2-[4-(trifluoromethoxy)benzenecarboximidoyl]anilino]propyl]carbamate
CID 145323607
tert-butyl N-[3-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propyl]carbamate
CID 37358995
tert-butyl N-[3-[3-[2-(aminomethyl)-4-methoxyphenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]carbamate;sulfanol
CID 145323575
1-[(2,6-dichlorophenyl)methyl]-4-[[4-methyl-3-[(Z)-1-[4-(trifluoromethoxy)phenyl]prop-1-enyl]phenyl]methyl]piperazine
CID 145323421
5-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-methylpentan-2-amine
CID 129185898
tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638
[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(4,4-dimethylpentyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine
CID 129193571
tert-butyl N-[3-[[3-chloro-4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]oxybenzoyl]amino]propyl]carbamate
CID 67390289
tert-butyl N-[3-[[N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886823
2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]phenol
CID 23081158
tert-butyl N-[4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-4-oxobutyl]carbamate
CID 55407681
tert-butyl N-[3-[2-chloro-6-(trifluoromethyl)anilino]propyl]carbamate
CID 103821664

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(trifluoromethoxy)benzenecarboximidoyl]anilino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(trifluoromethoxy)benzenecarboximidoyl]anilino]propyl]carbamate (CID 145323630) is tert-butyl N-[3-[4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(trifluoromethoxy)benzenecarboximidoyl]anilino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(trifluoromethoxy)benzenecarboximidoyl]anilino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(trifluoromethoxy)benzenecarboximidoyl]anilino]propyl]carbamate is [H]/N=C(\c1ccc(OC(F)(F)F)cc1)c1cc(CN2CCN(Cc3ccccc3Cl)CC2)ccc1NCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(trifluoromethoxy)benzenecarboximidoyl]anilino]propyl]carbamate?
The InChIKey is WGXZMIZEUCOYAY-KGHBKMJJSA-N. The full InChI is InChI=1S/C34H41ClF3N5O3/c1-33(2,3)46-32(44)41-16-6-15-40-30-14-9-24(21-28(30)31(39)25-10-12-27(13-11-25)45-34(36,37)38)22-42-17-19-43(20-18-42)23-26-7-4-5-8-29(26)35/h4-5,7-14,21,39-40H,6,15-20,22-23H2,1-3H3,(H,41,44)/b39-31+.
What are the key properties of tert-butyl N-[3-[4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(trifluoromethoxy)benzenecarboximidoyl]anilino]propyl]carbamate?
tert-butyl N-[3-[4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(trifluoromethoxy)benzenecarboximidoyl]anilino]propyl]carbamate has a molecular weight of 660.18 g/mol, XLogP of 7.30, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(trifluoromethoxy)benzenecarboximidoyl]anilino]propyl]carbamate is sourced from PubChem (CID 145323630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).