tert-butyl 4-[4-[[3-(hydroxymethyl)-6-quinolin-3-ylquinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate

C35H34F3N5O3 — CID 58524960

IUPACtert-butyl 4-[4-[[3-(hydroxymethyl)-6-quinolin-3-ylquinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3c(CO)cnc4ccc(-c5cnc6ccccc6c5)cc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C35H34F3N5O3/c1-34(2,3)46-33(45)43-14-12-42(13-15-43)31-11-9-26(18-28(31)35(36,37)38)41-32-25(21-44)20-40-30-10-8-22(17-27(30)32)24-16-23-6-4-5-7-29(23)39-19-24/h4-11,16-20,44H,12-15,21H2,1-3H3,(H,40,41)
InChIKeyIWCKISMADWICDH-UHFFFAOYSA-N
MW629.68 g/mol
LogP7.76
Rot. Bonds5

About tert-butyl 4-[4-[[3-(hydroxymethyl)-6-quinolin-3-ylquinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[3-(hydroxymethyl)-6-quinolin-3-ylquinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 58524960) has the molecular formula C35H34F3N5O3 and a molecular weight of 629.68 g/mol. Its IUPAC name is tert-butyl 4-[4-[[3-(hydroxymethyl)-6-quinolin-3-ylquinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[3-(hydroxymethyl)-6-quinolin-3-ylquinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
PubChem CID58524960
Molecular FormulaC35H34F3N5O3
Molecular Weight629.68 g/mol
Exact Mass629.26
IUPAC Nametert-butyl 4-[4-[[3-(hydroxymethyl)-6-quinolin-3-ylquinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3c(CO)cnc4ccc(-c5cnc6ccccc6c5)cc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C35H34F3N5O3/c1-34(2,3)46-33(45)43-14-12-42(13-15-43)31-11-9-26(18-28(31)35(36,37)38)41-32-25(21-44)20-40-30-10-8-22(17-27(30)32)24-16-23-6-4-5-7-29(23)39-19-24/h4-11,16-20,44H,12-15,21H2,1-3H3,(H,40,41)
InChIKeyIWCKISMADWICDH-UHFFFAOYSA-N
XLogP7.76
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.68
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[3-(hydroxymethyl)-6-quinolin-3-ylquinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[3-(hydroxymethyl)-6-quinolin-3-ylquinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 58524960) is tert-butyl 4-[4-[[3-(hydroxymethyl)-6-quinolin-3-ylquinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[3-(hydroxymethyl)-6-quinolin-3-ylquinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[3-(hydroxymethyl)-6-quinolin-3-ylquinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3c(CO)cnc4ccc(-c5cnc6ccccc6c5)cc34)cc2C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[4-[[3-(hydroxymethyl)-6-quinolin-3-ylquinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The InChIKey is IWCKISMADWICDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N5O3/c1-34(2,3)46-33(45)43-14-12-42(13-15-43)31-11-9-26(18-28(31)35(36,37)38)41-32-25(21-44)20-40-30-10-8-22(17-27(30)32)24-16-23-6-4-5-7-29(23)39-19-24/h4-11,16-20,44H,12-15,21H2,1-3H3,(H,40,41).
What are the key properties of tert-butyl 4-[4-[[3-(hydroxymethyl)-6-quinolin-3-ylquinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[3-(hydroxymethyl)-6-quinolin-3-ylquinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 629.68 g/mol, XLogP of 7.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[3-(hydroxymethyl)-6-quinolin-3-ylquinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 58524960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).