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

C23H22F6N2O5 — CID 18713417

IUPAC(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1C[C@@H](C)N(C(=O)O)c2cc(OC)ccc21
InChIInChI=1S/C23H22F6N2O5/c1-12-6-18(17-5-4-16(35-2)10-19(17)31(12)20(32)33)30(21(34)36-3)11-13-7-14(22(24,25)26)9-15(8-13)23(27,28)29/h4-5,7-10,12,18H,6,11H2,1-3H3,(H,32,33)/t12-,18+/m1/s1
InChIKeyOZCAQIJAKIDEGP-XIKOKIGWSA-N
MW520.43 g/mol
LogP6.32
Rot. Bonds4

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

(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 18713417) has the molecular formula C23H22F6N2O5 and a molecular weight of 520.43 g/mol. Its IUPAC name is (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-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-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
PubChem CID18713417
Molecular FormulaC23H22F6N2O5
Molecular Weight520.43 g/mol
Exact Mass520.14
IUPAC Name(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1C[C@@H](C)N(C(=O)O)c2cc(OC)ccc21
InChIInChI=1S/C23H22F6N2O5/c1-12-6-18(17-5-4-16(35-2)10-19(17)31(12)20(32)33)30(21(34)36-3)11-13-7-14(22(24,25)26)9-15(8-13)23(27,28)29/h4-5,7-10,12,18H,6,11H2,1-3H3,(H,32,33)/t12-,18+/m1/s1
InChIKeyOZCAQIJAKIDEGP-XIKOKIGWSA-N
XLogP6.32
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.43
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-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-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 18713417) is (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-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-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-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid is COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1C[C@@H](C)N(C(=O)O)c2cc(OC)ccc21.
What is the InChIKey of (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The InChIKey is OZCAQIJAKIDEGP-XIKOKIGWSA-N. The full InChI is InChI=1S/C23H22F6N2O5/c1-12-6-18(17-5-4-16(35-2)10-19(17)31(12)20(32)33)30(21(34)36-3)11-13-7-14(22(24,25)26)9-15(8-13)23(27,28)29/h4-5,7-10,12,18H,6,11H2,1-3H3,(H,32,33)/t12-,18+/m1/s1.
What are the key properties of (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 520.43 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 18713417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).