ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbamoylamino]-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C24H22F9N3O3 — CID 54399299

IUPACethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbamoylamino]-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc(C(F)(F)F)ccc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(N)=O)C[C@H]1C
InChIInChI=1S/C24H22F9N3O3/c1-3-39-21(38)36-12(2)6-18(17-5-4-14(10-19(17)36)22(25,26)27)35(20(34)37)11-13-7-15(23(28,29)30)9-16(8-13)24(31,32)33/h4-5,7-10,12,18H,3,6,11H2,1-2H3,(H2,34,37)/t12-,18+/m1/s1
InChIKeyVMGKGAFNTWNJLE-XIKOKIGWSA-N
MW571.44 g/mol
LogP7.12
Rot. Bonds4

About ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbamoylamino]-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbamoylamino]-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 54399299) has the molecular formula C24H22F9N3O3 and a molecular weight of 571.44 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbamoylamino]-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbamoylamino]-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID54399299
Molecular FormulaC24H22F9N3O3
Molecular Weight571.44 g/mol
Exact Mass571.15
IUPAC Nameethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbamoylamino]-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc(C(F)(F)F)ccc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(N)=O)C[C@H]1C
InChIInChI=1S/C24H22F9N3O3/c1-3-39-21(38)36-12(2)6-18(17-5-4-14(10-19(17)36)22(25,26)27)35(20(34)37)11-13-7-15(23(28,29)30)9-16(8-13)24(31,32)33/h4-5,7-10,12,18H,3,6,11H2,1-2H3,(H2,34,37)/t12-,18+/m1/s1
InChIKeyVMGKGAFNTWNJLE-XIKOKIGWSA-N
XLogP7.12
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.44
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbamoylamino]-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Related Compounds

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CID 52912223
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 9851652
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CID 10031215
4-Ethyl-5,6-difluoro-4-(4-fluorophenyl)-1-(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)quinazolin-2-one
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US10030020, Example 68
CID 132114723
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CID 10126361

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbamoylamino]-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbamoylamino]-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 54399299) is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbamoylamino]-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbamoylamino]-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbamoylamino]-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2cc(C(F)(F)F)ccc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(N)=O)C[C@H]1C.
What is the InChIKey of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbamoylamino]-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is VMGKGAFNTWNJLE-XIKOKIGWSA-N. The full InChI is InChI=1S/C24H22F9N3O3/c1-3-39-21(38)36-12(2)6-18(17-5-4-14(10-19(17)36)22(25,26)27)35(20(34)37)11-13-7-15(23(28,29)30)9-16(8-13)24(31,32)33/h4-5,7-10,12,18H,3,6,11H2,1-2H3,(H2,34,37)/t12-,18+/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbamoylamino]-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbamoylamino]-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 571.44 g/mol, XLogP of 7.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbamoylamino]-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 54399299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).