4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid

C26H20BrF9N4O2 — CID 123278302

IUPAC4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESCCC1CC(Nc2ncc(Br)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2cc(C(F)(F)F)ccc2N1C(=O)O
InChIInChI=1S/C26H20BrF9N4O2/c1-2-16-10-19(17-9-13(24(28,29)30)3-4-21(17)40(16)23(41)42)38-22-37-11-18(27)20(39-22)7-12-5-14(25(31,32)33)8-15(6-12)26(34,35)36/h3-6,8-9,11,16,19H,2,7,10H2,1H3,(H,41,42)(H,37,38,39)
InChIKeyDTJQFAPNROGZMX-UHFFFAOYSA-N
MW671.36 g/mol
LogP8.71
Rot. Bonds5

About 4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid

4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 123278302) has the molecular formula C26H20BrF9N4O2 and a molecular weight of 671.36 g/mol. Its IUPAC name is 4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
PubChem CID123278302
Molecular FormulaC26H20BrF9N4O2
Molecular Weight671.36 g/mol
Exact Mass670.06
IUPAC Name4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESCCC1CC(Nc2ncc(Br)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2cc(C(F)(F)F)ccc2N1C(=O)O
InChIInChI=1S/C26H20BrF9N4O2/c1-2-16-10-19(17-9-13(24(28,29)30)3-4-21(17)40(16)23(41)42)38-22-37-11-18(27)20(39-22)7-12-5-14(25(31,32)33)8-15(6-12)26(34,35)36/h3-6,8-9,11,16,19H,2,7,10H2,1H3,(H,41,42)(H,37,38,39)
InChIKeyDTJQFAPNROGZMX-UHFFFAOYSA-N
XLogP8.71
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.36
LogP ≤ 58.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid with MolForge

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Related Compounds

N-[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide
CID 24737670
N-[(1S)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide
CID 24891701
N-(4-fluorophenyl)-8-(4-(trifluoro methyl)phenyl)-5,6-dihydropyrido[3,4-d]pyrimidine-7(8H)-carboxamide
CID 25234909
N-[1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide
CID 68486699
1-(1-Quinolin-4-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
CID 44525913
1-(4-Methylphenyl)-3-(1-quinolin-4-ylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid
CID 44525915
N-[(1R)-1-[4-[(8-methyl-6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide
CID 71583604
Methyl 4-[4-[(6-methylquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate
CID 155535119
N-[(E)-[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-4-(3-bromoanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 162667152
2-(4-fluoroanilino)-N-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(methylamino)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 118369633
(2S,4S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-N,6-diethylpiperidine-1-carboxamide
CID 137637492
US9969749, Example 1-33
CID 130446801

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The IUPAC name of 4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 123278302) is 4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid.
What is the SMILES notation for 4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The canonical SMILES for 4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid is CCC1CC(Nc2ncc(Br)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2cc(C(F)(F)F)ccc2N1C(=O)O.
What is the InChIKey of 4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The InChIKey is DTJQFAPNROGZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrF9N4O2/c1-2-16-10-19(17-9-13(24(28,29)30)3-4-21(17)40(16)23(41)42)38-22-37-11-18(27)20(39-22)7-12-5-14(25(31,32)33)8-15(6-12)26(34,35)36/h3-6,8-9,11,16,19H,2,7,10H2,1H3,(H,41,42)(H,37,38,39).
What are the key properties of 4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 671.36 g/mol, XLogP of 8.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 123278302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).