ethyl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-methoxy-7-(methoxymethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

C27H30F6N2O6 — CID 86756033

IUPACethyl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-methoxy-7-(methoxymethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc(COC)c(OC)cc2[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@@H]1C
InChIInChI=1S/C27H30F6N2O6/c1-6-41-25(37)35-15(2)7-21(20-12-23(39-4)17(14-38-3)10-22(20)35)34(24(36)40-5)13-16-8-18(26(28,29)30)11-19(9-16)27(31,32)33/h8-12,15,21H,6-7,13-14H2,1-5H3/t15-,21+/m0/s1
InChIKeyWMUAMVVCYTWNHT-YCRPNKLZSA-N
MW592.53 g/mol
LogP6.94
Rot. Bonds7

About ethyl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-methoxy-7-(methoxymethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

ethyl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-methoxy-7-(methoxymethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 86756033) has the molecular formula C27H30F6N2O6 and a molecular weight of 592.53 g/mol. Its IUPAC name is ethyl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-methoxy-7-(methoxymethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-methoxy-7-(methoxymethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID86756033
Molecular FormulaC27H30F6N2O6
Molecular Weight592.53 g/mol
Exact Mass592.20
IUPAC Nameethyl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-methoxy-7-(methoxymethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc(COC)c(OC)cc2[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@@H]1C
InChIInChI=1S/C27H30F6N2O6/c1-6-41-25(37)35-15(2)7-21(20-12-23(39-4)17(14-38-3)10-22(20)35)34(24(36)40-5)13-16-8-18(26(28,29)30)11-19(9-16)27(31,32)33/h8-12,15,21H,6-7,13-14H2,1-5H3/t15-,21+/m0/s1
InChIKeyWMUAMVVCYTWNHT-YCRPNKLZSA-N
XLogP6.94
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.53
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-methoxy-7-(methoxymethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Related Compounds

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
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54405514
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-decoxy-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54346046
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-butoxy-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57277784
methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54093248
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-[5-(dimethylamino)pentoxy]-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54512380
ethyl 6,7-dimethoxy-4-[methoxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57035881
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,2,2-trifluoroacetyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54250439
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54211226
ethyl (2R,4S)-4-[(3,5-difluorophenyl)methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54150192
2-O-butyl 1-O-ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-dimethoxy-3,4-dihydro-2H-quinoline-1,2-dicarboxylate
CID 87953001
ethyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methyl-6,7-dihydro-5H-furo[3,2-g]quinoline-8-carboxylate
CID 10482876

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-methoxy-7-(methoxymethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of ethyl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-methoxy-7-(methoxymethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 86756033) is ethyl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-methoxy-7-(methoxymethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for ethyl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-methoxy-7-(methoxymethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-methoxy-7-(methoxymethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2cc(COC)c(OC)cc2[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@@H]1C.
What is the InChIKey of ethyl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-methoxy-7-(methoxymethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is WMUAMVVCYTWNHT-YCRPNKLZSA-N. The full InChI is InChI=1S/C27H30F6N2O6/c1-6-41-25(37)35-15(2)7-21(20-12-23(39-4)17(14-38-3)10-22(20)35)34(24(36)40-5)13-16-8-18(26(28,29)30)11-19(9-16)27(31,32)33/h8-12,15,21H,6-7,13-14H2,1-5H3/t15-,21+/m0/s1.
What are the key properties of ethyl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-methoxy-7-(methoxymethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
ethyl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-methoxy-7-(methoxymethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 592.53 g/mol, XLogP of 6.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-methoxy-7-(methoxymethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 86756033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).