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

C26H28F6N2O5S — CID 21338790

IUPAC(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-(ethylsulfanylmethyl)-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESCCSCc1cc2c(cc1OC)[C@@H](N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC)C[C@@H](C)N2C(=O)O
InChIInChI=1S/C26H28F6N2O5S/c1-5-40-13-16-9-21-19(11-22(16)38-3)20(6-14(2)34(21)23(35)36)33(24(37)39-4)12-15-7-17(25(27,28)29)10-18(8-15)26(30,31)32/h7-11,14,20H,5-6,12-13H2,1-4H3,(H,35,36)/t14-,20+/m1/s1
InChIKeyGEUCEYWUTVUNLP-VLIAUNLRSA-N
MW594.57 g/mol
LogP7.57
Rot. Bonds7

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

(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-(ethylsulfanylmethyl)-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 21338790) has the molecular formula C26H28F6N2O5S and a molecular weight of 594.57 g/mol. Its IUPAC name is (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-(ethylsulfanylmethyl)-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-(ethylsulfanylmethyl)-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
PubChem CID21338790
Molecular FormulaC26H28F6N2O5S
Molecular Weight594.57 g/mol
Exact Mass594.16
IUPAC Name(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-(ethylsulfanylmethyl)-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESCCSCc1cc2c(cc1OC)[C@@H](N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC)C[C@@H](C)N2C(=O)O
InChIInChI=1S/C26H28F6N2O5S/c1-5-40-13-16-9-21-19(11-22(16)38-3)20(6-14(2)34(21)23(35)36)33(24(37)39-4)12-15-7-17(25(27,28)29)10-18(8-15)26(30,31)32/h7-11,14,20H,5-6,12-13H2,1-4H3,(H,35,36)/t14-,20+/m1/s1
InChIKeyGEUCEYWUTVUNLP-VLIAUNLRSA-N
XLogP7.57
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.57
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-(ethylsulfanylmethyl)-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The IUPAC name of (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-(ethylsulfanylmethyl)-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 21338790) is (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-(ethylsulfanylmethyl)-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid.
What is the SMILES notation for (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-(ethylsulfanylmethyl)-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The canonical SMILES for (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-(ethylsulfanylmethyl)-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid is CCSCc1cc2c(cc1OC)[C@@H](N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC)C[C@@H](C)N2C(=O)O.
What is the InChIKey of (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-(ethylsulfanylmethyl)-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The InChIKey is GEUCEYWUTVUNLP-VLIAUNLRSA-N. The full InChI is InChI=1S/C26H28F6N2O5S/c1-5-40-13-16-9-21-19(11-22(16)38-3)20(6-14(2)34(21)23(35)36)33(24(37)39-4)12-15-7-17(25(27,28)29)10-18(8-15)26(30,31)32/h7-11,14,20H,5-6,12-13H2,1-4H3,(H,35,36)/t14-,20+/m1/s1.
What are the key properties of (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-(ethylsulfanylmethyl)-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-(ethylsulfanylmethyl)-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 594.57 g/mol, XLogP of 7.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-(ethylsulfanylmethyl)-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 21338790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).