[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-(4-propylcyclohexyl)methanone

C32H37F9N2O2 — CID 58748961

IUPAC[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-(4-propylcyclohexyl)methanone
SMILESCCCC1CCC(C(=O)N2c3ccc(OC(F)(F)F)cc3[C@@H](N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@H]2CC)CC1
InChIInChI=1S/C32H37F9N2O2/c1-4-6-19-7-9-21(10-8-19)29(44)43-24(5-2)16-28(26-17-25(11-12-27(26)43)45-32(39,40)41)42(3)18-20-13-22(30(33,34)35)15-23(14-20)31(36,37)38/h11-15,17,19,21,24,28H,4-10,16,18H2,1-3H3/t19?,21?,24-,28+/m1/s1
InChIKeyZBBNSAFFQAOGIW-CWAGMTNZSA-N
MW652.64 g/mol
LogP9.92
Rot. Bonds8

About [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-(4-propylcyclohexyl)methanone

[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-(4-propylcyclohexyl)methanone (PubChem CID 58748961) has the molecular formula C32H37F9N2O2 and a molecular weight of 652.64 g/mol. Its IUPAC name is [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-(4-propylcyclohexyl)methanone.

Molecular Properties

Compound Name[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-(4-propylcyclohexyl)methanone
PubChem CID58748961
Molecular FormulaC32H37F9N2O2
Molecular Weight652.64 g/mol
Exact Mass652.27
IUPAC Name[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-(4-propylcyclohexyl)methanone
SMILESCCCC1CCC(C(=O)N2c3ccc(OC(F)(F)F)cc3[C@@H](N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@H]2CC)CC1
InChIInChI=1S/C32H37F9N2O2/c1-4-6-19-7-9-21(10-8-19)29(44)43-24(5-2)16-28(26-17-25(11-12-27(26)43)45-32(39,40)41)42(3)18-20-13-22(30(33,34)35)15-23(14-20)31(36,37)38/h11-15,17,19,21,24,28H,4-10,16,18H2,1-3H3/t19?,21?,24-,28+/m1/s1
InChIKeyZBBNSAFFQAOGIW-CWAGMTNZSA-N
XLogP9.92
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.64
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-(4-propylcyclohexyl)methanone with MolForge

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Related Compounds

[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-(4-propylcyclohexyl)methanone
CID 87924643
[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-cyclobutylmethanone
CID 58615286
ethyl 2-[4-[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate
CID 87924606
ethyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbamoylamino]-2-cyclopropyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54479168
ethyl 2-[4-[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate
CID 87846922
(2R)-1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-ethylhexan-1-one
CID 87924658
methyl 5-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-5-oxopentanoate
CID 76839099
ethyl (2R,4S)-4-[acetyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 59172372
propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57192310
2-hydroxyethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 11758507
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 162551659
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(trideuteriomethoxycarbonyl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 171035449

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-(4-propylcyclohexyl)methanone?
The IUPAC name of [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-(4-propylcyclohexyl)methanone (CID 58748961) is [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-(4-propylcyclohexyl)methanone.
What is the SMILES notation for [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-(4-propylcyclohexyl)methanone?
The canonical SMILES for [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-(4-propylcyclohexyl)methanone is CCCC1CCC(C(=O)N2c3ccc(OC(F)(F)F)cc3[C@@H](N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@H]2CC)CC1.
What is the InChIKey of [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-(4-propylcyclohexyl)methanone?
The InChIKey is ZBBNSAFFQAOGIW-CWAGMTNZSA-N. The full InChI is InChI=1S/C32H37F9N2O2/c1-4-6-19-7-9-21(10-8-19)29(44)43-24(5-2)16-28(26-17-25(11-12-27(26)43)45-32(39,40)41)42(3)18-20-13-22(30(33,34)35)15-23(14-20)31(36,37)38/h11-15,17,19,21,24,28H,4-10,16,18H2,1-3H3/t19?,21?,24-,28+/m1/s1.
What are the key properties of [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-(4-propylcyclohexyl)methanone?
[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-(4-propylcyclohexyl)methanone has a molecular weight of 652.64 g/mol, XLogP of 9.92, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-2-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-(4-propylcyclohexyl)methanone is sourced from PubChem (CID 58748961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).