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

C27H30F6N2O7S — CID 57097951

IUPACethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-(methylsulfonylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc(OC)c(CS(C)(=O)=O)cc2C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)CC1C
InChIInChI=1S/C27H30F6N2O7S/c1-6-42-25(37)35-15(2)7-21(20-10-17(14-43(5,38)39)23(40-3)12-22(20)35)34(24(36)41-4)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
InChIKeyYWHOEQAKHDZDRA-UHFFFAOYSA-N
MW640.60 g/mol
LogP6.34
Rot. Bonds7

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

ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-(methylsulfonylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 57097951) has the molecular formula C27H30F6N2O7S and a molecular weight of 640.60 g/mol. Its IUPAC name is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-(methylsulfonylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-(methylsulfonylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID57097951
Molecular FormulaC27H30F6N2O7S
Molecular Weight640.60 g/mol
Exact Mass640.17
IUPAC Nameethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-(methylsulfonylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc(OC)c(CS(C)(=O)=O)cc2C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)CC1C
InChIInChI=1S/C27H30F6N2O7S/c1-6-42-25(37)35-15(2)7-21(20-10-17(14-43(5,38)39)23(40-3)12-22(20)35)34(24(36)41-4)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
InChIKeyYWHOEQAKHDZDRA-UHFFFAOYSA-N
XLogP6.34
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.60
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(1,1-Dioxo-1,4-thiazinan-4-yl)phenyl] 4-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate
CID 155514624
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 9807545
(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 18713417
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 20637736
4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 21932625
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-methoxy-2-methyl-5-(methylsulfonylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 53651861
ethyl N-benzyl-N-[(2R,4S)-6,7-dimethoxy-2-methyl-1-(2,2,2-trifluoroethylsulfonyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 53766874
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-6-(2-methoxyethoxymethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54067367
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(ethylsulfanylmethyl)-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54175632
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-methoxy-2-methyl-7-(methylsulfonylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54186320
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54227854
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-5,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54293907

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-(methylsulfonylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-(methylsulfonylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 57097951) is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-(methylsulfonylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-(methylsulfonylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-(methylsulfonylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2cc(OC)c(CS(C)(=O)=O)cc2C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)CC1C.
What is the InChIKey of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-(methylsulfonylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is YWHOEQAKHDZDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F6N2O7S/c1-6-42-25(37)35-15(2)7-21(20-10-17(14-43(5,38)39)23(40-3)12-22(20)35)34(24(36)41-4)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.
What are the key properties of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-(methylsulfonylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-(methylsulfonylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 640.60 g/mol, XLogP of 6.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-(methylsulfonylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 57097951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).