ethyl (2R,4S)-2-amino-4-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxyethyl)-2-oxopyrimidin-4-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate

C30H29F9N4O4 — CID 151613491

IUPACethyl (2R,4S)-2-amino-4-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxyethyl)-2-oxopyrimidin-4-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate
SMILESCCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](c2nc(=O)n(CCO)cc2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@]1(N)CC
InChIInChI=1S/C30H29F9N4O4/c1-3-27(40)14-22(21-13-18(28(31,32)33)5-6-23(21)43(27)26(46)47-4-2)24-17(15-42(7-8-44)25(45)41-24)9-16-10-19(29(34,35)36)12-20(11-16)30(37,38)39/h5-6,10-13,15,22,44H,3-4,7-9,14,40H2,1-2H3/t22-,27+/m0/s1
InChIKeyQMZOFTCYHLZTBC-WXVAWEFUSA-N
MW680.57 g/mol
LogP6.45
Rot. Bonds7

About ethyl (2R,4S)-2-amino-4-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxyethyl)-2-oxopyrimidin-4-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate

ethyl (2R,4S)-2-amino-4-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxyethyl)-2-oxopyrimidin-4-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate (PubChem CID 151613491) has the molecular formula C30H29F9N4O4 and a molecular weight of 680.57 g/mol. Its IUPAC name is ethyl (2R,4S)-2-amino-4-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxyethyl)-2-oxopyrimidin-4-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-2-amino-4-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxyethyl)-2-oxopyrimidin-4-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate
PubChem CID151613491
Molecular FormulaC30H29F9N4O4
Molecular Weight680.57 g/mol
Exact Mass680.20
IUPAC Nameethyl (2R,4S)-2-amino-4-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxyethyl)-2-oxopyrimidin-4-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate
SMILESCCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](c2nc(=O)n(CCO)cc2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@]1(N)CC
InChIInChI=1S/C30H29F9N4O4/c1-3-27(40)14-22(21-13-18(28(31,32)33)5-6-23(21)43(27)26(46)47-4-2)24-17(15-42(7-8-44)25(45)41-24)9-16-10-19(29(34,35)36)12-20(11-16)30(37,38)39/h5-6,10-13,15,22,44H,3-4,7-9,14,40H2,1-2H3/t22-,27+/m0/s1
InChIKeyQMZOFTCYHLZTBC-WXVAWEFUSA-N
XLogP6.45
TPSA110.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.57
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl (2R,4S)-2-amino-4-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxyethyl)-2-oxopyrimidin-4-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate with MolForge

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Related Compounds

ethyl (2R,4S)-2-amino-4-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylsulfonylpyrimidin-4-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate
CID 154175381
(2R,4S)-2-amino-4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-carboxypropoxy)-2-pyridinyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylic acid
CID 150053891
2-[[2-[(2R,4S)-2-amino-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinolin-4-yl]-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid
CID 154208769
ethyl (2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(iodomethyl)-5,6-dihydro-1,3-oxazin-2-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate
CID 87197291
ethyl (2R,4S)-2-amino-4-(5-cyano-2-pyridinyl)-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate
CID 154062993
5-[(2R,4S)-2-amino-4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)-2-pyridinyl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carbonyl]oxypentanoic acid
CID 154226685
3-[(2R,4S)-2-amino-4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1,5-naphthyridine-1-carbonyl]oxypropanoic acid
CID 151095189
(2R,4S)-2-amino-4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-carboxypiperidin-1-yl)-2-pyridinyl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;ethoxyethane
CID 159146024
3-[(2R,4S)-2-amino-4-[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid
CID 154158600
(2R,4S)-2-amino-4-[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carboxylic acid
CID 154176375
6-[(2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carbonyl]oxyhexanoic acid
CID 150303747
(2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carboxylic acid
CID 154188200

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-2-amino-4-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxyethyl)-2-oxopyrimidin-4-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate?
The IUPAC name of ethyl (2R,4S)-2-amino-4-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxyethyl)-2-oxopyrimidin-4-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate (CID 151613491) is ethyl (2R,4S)-2-amino-4-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxyethyl)-2-oxopyrimidin-4-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate.
What is the SMILES notation for ethyl (2R,4S)-2-amino-4-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxyethyl)-2-oxopyrimidin-4-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate?
The canonical SMILES for ethyl (2R,4S)-2-amino-4-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxyethyl)-2-oxopyrimidin-4-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate is CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](c2nc(=O)n(CCO)cc2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@]1(N)CC.
What is the InChIKey of ethyl (2R,4S)-2-amino-4-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxyethyl)-2-oxopyrimidin-4-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate?
The InChIKey is QMZOFTCYHLZTBC-WXVAWEFUSA-N. The full InChI is InChI=1S/C30H29F9N4O4/c1-3-27(40)14-22(21-13-18(28(31,32)33)5-6-23(21)43(27)26(46)47-4-2)24-17(15-42(7-8-44)25(45)41-24)9-16-10-19(29(34,35)36)12-20(11-16)30(37,38)39/h5-6,10-13,15,22,44H,3-4,7-9,14,40H2,1-2H3/t22-,27+/m0/s1.
What are the key properties of ethyl (2R,4S)-2-amino-4-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxyethyl)-2-oxopyrimidin-4-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate?
ethyl (2R,4S)-2-amino-4-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxyethyl)-2-oxopyrimidin-4-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate has a molecular weight of 680.57 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-2-amino-4-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxyethyl)-2-oxopyrimidin-4-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate is sourced from PubChem (CID 151613491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).