ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1,3-oxazol-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

C27H27F6N3O3 — CID 58147460

IUPACethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1,3-oxazol-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2ccc(C)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncco2)C[C@H]1CC
InChIInChI=1S/C27H27F6N3O3/c1-4-20-14-23(21-10-16(3)6-7-22(21)36(20)25(37)38-5-2)35(24-34-8-9-39-24)15-17-11-18(26(28,29)30)13-19(12-17)27(31,32)33/h6-13,20,23H,4-5,14-15H2,1-3H3/t20-,23+/m1/s1
InChIKeyDZUJKTQOBYDTAG-OFNKIYASSA-N
MW555.52 g/mol
LogP7.91
Rot. Bonds6

About ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1,3-oxazol-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1,3-oxazol-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 58147460) has the molecular formula C27H27F6N3O3 and a molecular weight of 555.52 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1,3-oxazol-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1,3-oxazol-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID58147460
Molecular FormulaC27H27F6N3O3
Molecular Weight555.52 g/mol
Exact Mass555.20
IUPAC Nameethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1,3-oxazol-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2ccc(C)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncco2)C[C@H]1CC
InChIInChI=1S/C27H27F6N3O3/c1-4-20-14-23(21-10-16(3)6-7-22(21)36(20)25(37)38-5-2)35(24-34-8-9-39-24)15-17-11-18(26(28,29)30)13-19(12-17)27(31,32)33/h6-13,20,23H,4-5,14-15H2,1-3H3/t20-,23+/m1/s1
InChIKeyDZUJKTQOBYDTAG-OFNKIYASSA-N
XLogP7.91
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.52
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1,3-oxazol-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-1,3-oxazol-2-amine;hydrochloride
CID 10348600
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-1,3-oxazol-2-amine
CID 10348601
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-1,3-oxazol-2-amine
CID 75202629
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[ethyl(2-ethylpentyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-1,3-oxazol-2-amine
CID 89377542
N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-2-amine
CID 118642754
carbon dioxide;ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1,3-oxazol-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 123250388
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methyl-N-(quinolin-3-ylmethyl)-1,3-oxazol-2-amine
CID 140623432
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(quinolin-3-ylmethyl)-4-(trifluoromethyl)-1,3-oxazol-2-amine
CID 141188662
2-[6-[4-(trifluoromethyl)phenyl]-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-1,3-oxazole
CID 172543368
tert-butyl N-[2-methyl-5-(trifluoromethyl)phenyl]-N-(1,3-oxazol-2-yl)carbamate
CID 175985489
N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-2-amine
CID 162550082
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[4-(hydroxymethyl)-1,3-oxazol-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 162603549

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1,3-oxazol-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1,3-oxazol-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 58147460) is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1,3-oxazol-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1,3-oxazol-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1,3-oxazol-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2ccc(C)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncco2)C[C@H]1CC.
What is the InChIKey of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1,3-oxazol-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is DZUJKTQOBYDTAG-OFNKIYASSA-N. The full InChI is InChI=1S/C27H27F6N3O3/c1-4-20-14-23(21-10-16(3)6-7-22(21)36(20)25(37)38-5-2)35(24-34-8-9-39-24)15-17-11-18(26(28,29)30)13-19(12-17)27(31,32)33/h6-13,20,23H,4-5,14-15H2,1-3H3/t20-,23+/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1,3-oxazol-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1,3-oxazol-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 555.52 g/mol, XLogP of 7.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1,3-oxazol-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 58147460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).