ethyl 2-[4-[(2R,4S)-4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate

C23H31F3N2O3 — CID 58615256

IUPACethyl 2-[4-[(2R,4S)-4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(C(=O)N2c3ccc(C(F)(F)F)cc3[C@@H](N)C[C@H]2CC)CC1
InChIInChI=1S/C23H31F3N2O3/c1-3-17-13-19(27)18-12-16(23(24,25)26)9-10-20(18)28(17)22(30)15-7-5-14(6-8-15)11-21(29)31-4-2/h9-10,12,14-15,17,19H,3-8,11,13,27H2,1-2H3/t14?,15?,17-,19+/m1/s1
InChIKeyQGGXDXXNXZYRQF-XVDPQKCLSA-N
MW440.51 g/mol
LogP4.98
Rot. Bonds5

About ethyl 2-[4-[(2R,4S)-4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate

ethyl 2-[4-[(2R,4S)-4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate (PubChem CID 58615256) has the molecular formula C23H31F3N2O3 and a molecular weight of 440.51 g/mol. Its IUPAC name is ethyl 2-[4-[(2R,4S)-4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(2R,4S)-4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate
PubChem CID58615256
Molecular FormulaC23H31F3N2O3
Molecular Weight440.51 g/mol
Exact Mass440.23
IUPAC Nameethyl 2-[4-[(2R,4S)-4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(C(=O)N2c3ccc(C(F)(F)F)cc3[C@@H](N)C[C@H]2CC)CC1
InChIInChI=1S/C23H31F3N2O3/c1-3-17-13-19(27)18-12-16(23(24,25)26)9-10-20(18)28(17)22(30)15-7-5-14(6-8-15)11-21(29)31-4-2/h9-10,12,14-15,17,19H,3-8,11,13,27H2,1-2H3/t14?,15?,17-,19+/m1/s1
InChIKeyQGGXDXXNXZYRQF-XVDPQKCLSA-N
XLogP4.98
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2R,4S)-4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[4-[(2R,4S)-4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate (CID 58615256) is ethyl 2-[4-[(2R,4S)-4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[4-[(2R,4S)-4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[4-[(2R,4S)-4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate is CCOC(=O)CC1CCC(C(=O)N2c3ccc(C(F)(F)F)cc3[C@@H](N)C[C@H]2CC)CC1.
What is the InChIKey of ethyl 2-[4-[(2R,4S)-4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate?
The InChIKey is QGGXDXXNXZYRQF-XVDPQKCLSA-N. The full InChI is InChI=1S/C23H31F3N2O3/c1-3-17-13-19(27)18-12-16(23(24,25)26)9-10-20(18)28(17)22(30)15-7-5-14(6-8-15)11-21(29)31-4-2/h9-10,12,14-15,17,19H,3-8,11,13,27H2,1-2H3/t14?,15?,17-,19+/m1/s1.
What are the key properties of ethyl 2-[4-[(2R,4S)-4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate?
ethyl 2-[4-[(2R,4S)-4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate has a molecular weight of 440.51 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2R,4S)-4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate is sourced from PubChem (CID 58615256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).