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

C26H29F3N4O3 — CID 171779469

IUPACtert-butyl 4-[4-[[6-methoxy-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCOc1ccc2nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc(C(F)(F)F)c2c1
InChIInChI=1S/C26H29F3N4O3/c1-25(2,3)36-24(34)33-13-11-32(12-14-33)18-7-5-17(6-8-18)30-23-16-21(26(27,28)29)20-15-19(35-4)9-10-22(20)31-23/h5-10,15-16H,11-14H2,1-4H3,(H,30,31)
InChIKeyYGVDCSYJGOEFDK-UHFFFAOYSA-N
MW502.54 g/mol
LogP6.06
Rot. Bonds4

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

tert-butyl 4-[4-[[6-methoxy-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 171779469) has the molecular formula C26H29F3N4O3 and a molecular weight of 502.54 g/mol. Its IUPAC name is tert-butyl 4-[4-[[6-methoxy-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[6-methoxy-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate
PubChem CID171779469
Molecular FormulaC26H29F3N4O3
Molecular Weight502.54 g/mol
Exact Mass502.22
IUPAC Nametert-butyl 4-[4-[[6-methoxy-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCOc1ccc2nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc(C(F)(F)F)c2c1
InChIInChI=1S/C26H29F3N4O3/c1-25(2,3)36-24(34)33-13-11-32(12-14-33)18-7-5-17(6-8-18)30-23-16-21(26(27,28)29)20-15-19(35-4)9-10-22(20)31-23/h5-10,15-16H,11-14H2,1-4H3,(H,30,31)
InChIKeyYGVDCSYJGOEFDK-UHFFFAOYSA-N
XLogP6.06
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.54
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[4-[[6-nitro-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 171779424
tert-butyl 4-[4-[[6-[(2-chloroacetyl)amino]-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 171779491
lithium;benzoic acid;tert-butyl 4-[4-[[4-ethyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 175282525
tert-butyl 4-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 70832496
tert-butyl 4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carboxylate
CID 68847847
tert-butyl 4-[4-[[(4-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate
CID 5133072
tert-butyl 4-(2,5-dimethoxyphenyl)piperazine-1-carboxylate
CID 113077843
tert-butyl 4-[4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-methylcarbamoyl]-methylamino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate
CID 155709939
tert-butyl 4-[4-chloro-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 122632123
tert-butyl 4-[4-[[(3-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate
CID 3698617
tert-butyl 4-[4-[(2-bromo-6-methoxy-1-benzothiophen-3-yl)oxy]phenyl]piperazine-1-carboxylate
CID 171785641
tert-butyl 4-[4-[[3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]piperazine-1-carboxylate
CID 153399490

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[6-methoxy-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[6-methoxy-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate (CID 171779469) is tert-butyl 4-[4-[[6-methoxy-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[6-methoxy-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[6-methoxy-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate is COc1ccc2nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc(C(F)(F)F)c2c1.
What is the InChIKey of tert-butyl 4-[4-[[6-methoxy-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The InChIKey is YGVDCSYJGOEFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O3/c1-25(2,3)36-24(34)33-13-11-32(12-14-33)18-7-5-17(6-8-18)30-23-16-21(26(27,28)29)20-15-19(35-4)9-10-22(20)31-23/h5-10,15-16H,11-14H2,1-4H3,(H,30,31).
What are the key properties of tert-butyl 4-[4-[[6-methoxy-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[6-methoxy-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 502.54 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[6-methoxy-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 171779469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).