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

C27H25F9N2O4 — CID 142649808

IUPACethyl (2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-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(=O)OC)C[C@@H]1C1CC1
InChIInChI=1S/C27H25F9N2O4/c1-3-42-24(40)38-20(15-4-5-15)12-21(19-7-6-16(11-22(19)38)25(28,29)30)37(23(39)41-2)13-14-8-17(26(31,32)33)10-18(9-14)27(34,35)36/h6-11,15,20-21H,3-5,12-13H2,1-2H3/t20-,21-/m1/s1
InChIKeyDLFDHDSXMNNDGK-NHCUHLMSSA-N
MW612.49 g/mol
LogP8.20
Rot. Bonds5

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

ethyl (2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 142649808) has the molecular formula C27H25F9N2O4 and a molecular weight of 612.49 g/mol. Its IUPAC name is ethyl (2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID142649808
Molecular FormulaC27H25F9N2O4
Molecular Weight612.49 g/mol
Exact Mass612.17
IUPAC Nameethyl (2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-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(=O)OC)C[C@@H]1C1CC1
InChIInChI=1S/C27H25F9N2O4/c1-3-42-24(40)38-20(15-4-5-15)12-21(19-7-6-16(11-22(19)38)25(28,29)30)37(23(39)41-2)13-14-8-17(26(31,32)33)10-18(9-14)27(34,35)36/h6-11,15,20-21H,3-5,12-13H2,1-2H3/t20-,21-/m1/s1
InChIKeyDLFDHDSXMNNDGK-NHCUHLMSSA-N
XLogP8.20
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.49
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-7-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54562198
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclobutyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 87953986
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(cyclopropylmethoxy)-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 90982772
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-5,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 87953609
prop-1-en-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 87953598
ethyl (2R,4R)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-cyclobutyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 139983037
propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57283875
ethyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-(2,2,2-trideuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 16755693
propan-2-yl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-chloro-2-cyclopropyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 10188742
propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-[(1R,2S)-2-ethoxycarbonylcyclopropyl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54188629
ethyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbamoylamino]-2-cyclopropyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54479168
ethyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 91378149

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of ethyl (2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 142649808) is ethyl (2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for ethyl (2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl (2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-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(=O)OC)C[C@@H]1C1CC1.
What is the InChIKey of ethyl (2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is DLFDHDSXMNNDGK-NHCUHLMSSA-N. The full InChI is InChI=1S/C27H25F9N2O4/c1-3-42-24(40)38-20(15-4-5-15)12-21(19-7-6-16(11-22(19)38)25(28,29)30)37(23(39)41-2)13-14-8-17(26(31,32)33)10-18(9-14)27(34,35)36/h6-11,15,20-21H,3-5,12-13H2,1-2H3/t20-,21-/m1/s1.
What are the key properties of ethyl (2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
ethyl (2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 612.49 g/mol, XLogP of 8.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 142649808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).