tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]butanoate

C32H30BrF3N2O3 — CID 146325505

IUPACtert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]butanoate
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCC(CC(=O)OC(C)(C)C)c1ccccc1C(F)(F)F
InChIInChI=1S/C32H30BrF3N2O3/c1-19-28(24-17-22(33)14-15-26(24)38-29(19)20-10-6-5-7-11-20)30(40)37-18-21(16-27(39)41-31(2,3)4)23-12-8-9-13-25(23)32(34,35)36/h5-15,17,21H,16,18H2,1-4H3,(H,37,40)
InChIKeyURVUMFOAONGZHX-UHFFFAOYSA-N
MW627.50 g/mol
LogP8.24
Rot. Bonds7

About tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]butanoate

tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]butanoate (PubChem CID 146325505) has the molecular formula C32H30BrF3N2O3 and a molecular weight of 627.50 g/mol. Its IUPAC name is tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]butanoate
PubChem CID146325505
Molecular FormulaC32H30BrF3N2O3
Molecular Weight627.50 g/mol
Exact Mass626.14
IUPAC Nametert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]butanoate
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCC(CC(=O)OC(C)(C)C)c1ccccc1C(F)(F)F
InChIInChI=1S/C32H30BrF3N2O3/c1-19-28(24-17-22(33)14-15-26(24)38-29(19)20-10-6-5-7-11-20)30(40)37-18-21(16-27(39)41-31(2,3)4)23-12-8-9-13-25(23)32(34,35)36/h5-15,17,21H,16,18H2,1-4H3,(H,37,40)
InChIKeyURVUMFOAONGZHX-UHFFFAOYSA-N
XLogP8.24
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.50
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]butanoate with MolForge

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Related Compounds

4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)butanoic acid
CID 135358158
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-phenylbutanoic acid
CID 135357796
(4R)-5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid
CID 162679931
(3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2,2-difluoro-3-(2-methoxyphenyl)butanoic acid
CID 162679885
tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoate
CID 142451274
tert-butyl 4-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-(2-chloro-6-fluorophenyl)butanoate
CID 142451627
(4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-fluorophenyl)pentanoic acid
CID 162679908
tert-butyl 6-bromo-3-methyl-2-phenylquinoline-4-carboxylate
CID 122551271
tert-butyl 5-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoate
CID 142451541
tert-butyl 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)-5-methylhexanoate
CID 142451370
(2S)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-methoxyphenyl)propanoic acid
CID 162679798
tert-butyl 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chloro-5-fluorophenyl)-4-methylpentanoate
CID 142451236

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]butanoate?
The IUPAC name of tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]butanoate (CID 146325505) is tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]butanoate.
What is the SMILES notation for tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]butanoate?
The canonical SMILES for tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]butanoate is Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCC(CC(=O)OC(C)(C)C)c1ccccc1C(F)(F)F.
What is the InChIKey of tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]butanoate?
The InChIKey is URVUMFOAONGZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30BrF3N2O3/c1-19-28(24-17-22(33)14-15-26(24)38-29(19)20-10-6-5-7-11-20)30(40)37-18-21(16-27(39)41-31(2,3)4)23-12-8-9-13-25(23)32(34,35)36/h5-15,17,21H,16,18H2,1-4H3,(H,37,40).
What are the key properties of tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]butanoate?
tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]butanoate has a molecular weight of 627.50 g/mol, XLogP of 8.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]butanoate is sourced from PubChem (CID 146325505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).