ethyl 2-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate

C32H35F9N2O3 — CID 58615324

IUPACethyl 2-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-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](NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@H]2CC)CC1
InChIInChI=1S/C32H35F9N2O3/c1-3-24-16-26(42-17-19-11-22(31(36,37)38)14-23(12-19)32(39,40)41)25-15-21(30(33,34)35)9-10-27(25)43(24)29(45)20-7-5-18(6-8-20)13-28(44)46-4-2/h9-12,14-15,18,20,24,26,42H,3-8,13,16-17H2,1-2H3/t18?,20?,24-,26+/m1/s1
InChIKeyGZFQQDDZNXGLBS-LLYZWETCSA-N
MW666.63 g/mol
LogP8.85
Rot. Bonds8

About ethyl 2-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate

ethyl 2-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate (PubChem CID 58615324) has the molecular formula C32H35F9N2O3 and a molecular weight of 666.63 g/mol. Its IUPAC name is ethyl 2-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate
PubChem CID58615324
Molecular FormulaC32H35F9N2O3
Molecular Weight666.63 g/mol
Exact Mass666.25
IUPAC Nameethyl 2-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-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](NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@H]2CC)CC1
InChIInChI=1S/C32H35F9N2O3/c1-3-24-16-26(42-17-19-11-22(31(36,37)38)14-23(12-19)32(39,40)41)25-15-21(30(33,34)35)9-10-27(25)43(24)29(45)20-7-5-18(6-8-20)13-28(44)46-4-2/h9-12,14-15,18,20,24,26,42H,3-8,13,16-17H2,1-2H3/t18?,20?,24-,26+/m1/s1
InChIKeyGZFQQDDZNXGLBS-LLYZWETCSA-N
XLogP8.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.63
LogP ≤ 58.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate (CID 58615324) is ethyl 2-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-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-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-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](NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@H]2CC)CC1.
What is the InChIKey of ethyl 2-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate?
The InChIKey is GZFQQDDZNXGLBS-LLYZWETCSA-N. The full InChI is InChI=1S/C32H35F9N2O3/c1-3-24-16-26(42-17-19-11-22(31(36,37)38)14-23(12-19)32(39,40)41)25-15-21(30(33,34)35)9-10-27(25)43(24)29(45)20-7-5-18(6-8-20)13-28(44)46-4-2/h9-12,14-15,18,20,24,26,42H,3-8,13,16-17H2,1-2H3/t18?,20?,24-,26+/m1/s1.
What are the key properties of ethyl 2-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate?
ethyl 2-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate has a molecular weight of 666.63 g/mol, XLogP of 8.85, 8 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-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate is sourced from PubChem (CID 58615324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).