ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,8-dichloro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

C24H22Cl2F6N2O4 — CID 54457274

IUPACethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,8-dichloro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2c(Cl)cc(Cl)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1C
InChIInChI=1S/C24H22Cl2F6N2O4/c1-4-38-22(36)34-12(2)5-19(17-9-16(25)10-18(26)20(17)34)33(21(35)37-3)11-13-6-14(23(27,28)29)8-15(7-13)24(30,31)32/h6-10,12,19H,4-5,11H2,1-3H3/t12-,19+/m1/s1
InChIKeyWZCAXMCAMJZUHD-BLVKFPJESA-N
MW587.34 g/mol
LogP8.10
Rot. Bonds4

About ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,8-dichloro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,8-dichloro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 54457274) has the molecular formula C24H22Cl2F6N2O4 and a molecular weight of 587.34 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,8-dichloro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,8-dichloro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID54457274
Molecular FormulaC24H22Cl2F6N2O4
Molecular Weight587.34 g/mol
Exact Mass586.09
IUPAC Nameethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,8-dichloro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2c(Cl)cc(Cl)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1C
InChIInChI=1S/C24H22Cl2F6N2O4/c1-4-38-22(36)34-12(2)5-19(17-9-16(25)10-18(26)20(17)34)33(21(35)37-3)11-13-6-14(23(27,28)29)8-15(7-13)24(30,31)32/h6-10,12,19H,4-5,11H2,1-3H3/t12-,19+/m1/s1
InChIKeyWZCAXMCAMJZUHD-BLVKFPJESA-N
XLogP8.10
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.34
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,8-dichloro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,8-dichloro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,8-dichloro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 54457274) is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,8-dichloro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,8-dichloro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,8-dichloro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2c(Cl)cc(Cl)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 (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,8-dichloro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is WZCAXMCAMJZUHD-BLVKFPJESA-N. The full InChI is InChI=1S/C24H22Cl2F6N2O4/c1-4-38-22(36)34-12(2)5-19(17-9-16(25)10-18(26)20(17)34)33(21(35)37-3)11-13-6-14(23(27,28)29)8-15(7-13)24(30,31)32/h6-10,12,19H,4-5,11H2,1-3H3/t12-,19+/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,8-dichloro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,8-dichloro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 587.34 g/mol, XLogP of 8.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,8-dichloro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 54457274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).