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

C27H31ClF3N5O2 — CID 58525004

IUPACtert-butyl 4-[4-[[6-chloro-3-(methylaminomethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCNCc1cnc2ccc(Cl)cc2c1Nc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C27H31ClF3N5O2/c1-26(2,3)38-25(37)36-11-9-35(10-12-36)23-8-6-19(14-21(23)27(29,30)31)34-24-17(15-32-4)16-33-22-7-5-18(28)13-20(22)24/h5-8,13-14,16,32H,9-12,15H2,1-4H3,(H,33,34)
InChIKeyOUGUBKSJKUNAEN-UHFFFAOYSA-N
MW550.03 g/mol
LogP6.43
Rot. Bonds5

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

tert-butyl 4-[4-[[6-chloro-3-(methylaminomethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 58525004) has the molecular formula C27H31ClF3N5O2 and a molecular weight of 550.03 g/mol. Its IUPAC name is tert-butyl 4-[4-[[6-chloro-3-(methylaminomethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[6-chloro-3-(methylaminomethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
PubChem CID58525004
Molecular FormulaC27H31ClF3N5O2
Molecular Weight550.03 g/mol
Exact Mass549.21
IUPAC Nametert-butyl 4-[4-[[6-chloro-3-(methylaminomethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCNCc1cnc2ccc(Cl)cc2c1Nc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C27H31ClF3N5O2/c1-26(2,3)38-25(37)36-11-9-35(10-12-36)23-8-6-19(14-21(23)27(29,30)31)34-24-17(15-32-4)16-33-22-7-5-18(28)13-20(22)24/h5-8,13-14,16,32H,9-12,15H2,1-4H3,(H,33,34)
InChIKeyOUGUBKSJKUNAEN-UHFFFAOYSA-N
XLogP6.43
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.03
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[6-chloro-3-(methylaminomethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[6-chloro-3-(methylaminomethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 58525004) is tert-butyl 4-[4-[[6-chloro-3-(methylaminomethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[6-chloro-3-(methylaminomethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[6-chloro-3-(methylaminomethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is CNCc1cnc2ccc(Cl)cc2c1Nc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 4-[4-[[6-chloro-3-(methylaminomethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The InChIKey is OUGUBKSJKUNAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClF3N5O2/c1-26(2,3)38-25(37)36-11-9-35(10-12-36)23-8-6-19(14-21(23)27(29,30)31)34-24-17(15-32-4)16-33-22-7-5-18(28)13-20(22)24/h5-8,13-14,16,32H,9-12,15H2,1-4H3,(H,33,34).
What are the key properties of tert-butyl 4-[4-[[6-chloro-3-(methylaminomethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[6-chloro-3-(methylaminomethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 550.03 g/mol, XLogP of 6.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[6-chloro-3-(methylaminomethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 58525004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).