ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-5,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate

C28H30F6N2O4 — CID 87953609

IUPACethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-5,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2ccc(C)c(C)c2C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)CC1C1CC1
InChIInChI=1S/C28H30F6N2O4/c1-5-40-26(38)36-21-9-6-15(2)16(3)24(21)23(13-22(36)18-7-8-18)35(25(37)39-4)14-17-10-19(27(29,30)31)12-20(11-17)28(32,33)34/h6,9-12,18,22-23H,5,7-8,13-14H2,1-4H3
InChIKeyDBMNIPFEHAEPBH-UHFFFAOYSA-N
MW572.55 g/mol
LogP7.80
Rot. Bonds5

About ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-5,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate

ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-5,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 87953609) has the molecular formula C28H30F6N2O4 and a molecular weight of 572.55 g/mol. Its IUPAC name is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-5,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-5,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID87953609
Molecular FormulaC28H30F6N2O4
Molecular Weight572.55 g/mol
Exact Mass572.21
IUPAC Nameethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-5,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2ccc(C)c(C)c2C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)CC1C1CC1
InChIInChI=1S/C28H30F6N2O4/c1-5-40-26(38)36-21-9-6-15(2)16(3)24(21)23(13-22(36)18-7-8-18)35(25(37)39-4)14-17-10-19(27(29,30)31)12-20(11-17)28(32,33)34/h6,9-12,18,22-23H,5,7-8,13-14H2,1-4H3
InChIKeyDBMNIPFEHAEPBH-UHFFFAOYSA-N
XLogP7.80
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.55
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 142649808
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclobutyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 87953986
ethyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-7-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54562198
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
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
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
ethyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbamoylamino]-2-cyclopropyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54479168
propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57192310
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 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-acetyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-2,3-dihydroquinoline-1-carboxylate
CID 87980414
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 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-5,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-5,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 87953609) is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-5,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-5,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-5,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2ccc(C)c(C)c2C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)CC1C1CC1.
What is the InChIKey of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-5,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is DBMNIPFEHAEPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F6N2O4/c1-5-40-26(38)36-21-9-6-15(2)16(3)24(21)23(13-22(36)18-7-8-18)35(25(37)39-4)14-17-10-19(27(29,30)31)12-20(11-17)28(32,33)34/h6,9-12,18,22-23H,5,7-8,13-14H2,1-4H3.
What are the key properties of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-5,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate?
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-5,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 572.55 g/mol, XLogP of 7.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-5,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 87953609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).