propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(3-hydroxypropyl)tetrazol-5-yl]amino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C28H29F9N6O3 — CID 11614476

IUPACpropan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(3-hydroxypropyl)tetrazol-5-yl]amino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)OC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCCO)n2)C[C@H]1C
InChIInChI=1S/C28H29F9N6O3/c1-15(2)46-25(45)43-16(3)9-23(21-13-18(26(29,30)31)5-6-22(21)43)41(24-38-40-42(39-24)7-4-8-44)14-17-10-19(27(32,33)34)12-20(11-17)28(35,36)37/h5-6,10-13,15-16,23,44H,4,7-9,14H2,1-3H3/t16-,23+/m1/s1
InChIKeyQOROJGPZFLVAHW-MWTRTKDXSA-N
MW668.56 g/mol
LogP7.00
Rot. Bonds8

About propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(3-hydroxypropyl)tetrazol-5-yl]amino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(3-hydroxypropyl)tetrazol-5-yl]amino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 11614476) has the molecular formula C28H29F9N6O3 and a molecular weight of 668.56 g/mol. Its IUPAC name is propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(3-hydroxypropyl)tetrazol-5-yl]amino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(3-hydroxypropyl)tetrazol-5-yl]amino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID11614476
Molecular FormulaC28H29F9N6O3
Molecular Weight668.56 g/mol
Exact Mass668.22
IUPAC Namepropan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(3-hydroxypropyl)tetrazol-5-yl]amino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)OC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCCO)n2)C[C@H]1C
InChIInChI=1S/C28H29F9N6O3/c1-15(2)46-25(45)43-16(3)9-23(21-13-18(26(29,30)31)5-6-22(21)43)41(24-38-40-42(39-24)7-4-8-44)14-17-10-19(27(32,33)34)12-20(11-17)28(35,36)37/h5-6,10-13,15-16,23,44H,4,7-9,14H2,1-3H3/t16-,23+/m1/s1
InChIKeyQOROJGPZFLVAHW-MWTRTKDXSA-N
XLogP7.00
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.56
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(3-hydroxypropyl)tetrazol-5-yl]amino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Related Compounds

propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(3-hydroxypropyl)tetrazol-5-yl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 59830529
propan-2-yl (2R,4S)-4-[[2-(3-aminopropyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 11592782
propan-2-yl (2R,4S)-4-[[2-(2-aminoethyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 59830536
propan-2-yl (2S,4S)-4-[[2-(2-aminoethyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 11556603
propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[2-(dimethylamino)-2-oxoethyl]tetrazol-5-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 11686285
propan-2-yl (2R,4S)-4-[[2-(3-aminopropyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 59830511
propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-5-yl]amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 87781563
propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-tert-butyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 11657642
propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[2-(dimethylamino)-2-oxoethyl]tetrazol-5-yl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 59830538
propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-2,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 59830539
propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 11490335
ethane;propan-2-yl 4-[[2-(3-hydroxypropyl)tetrazol-5-yl]-[(E,2E)-7,7,7-trifluoro-5-methyl-2-(3,3,3-trifluoro-2-methylpropylidene)hept-4-enyl]amino]-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 143173729

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(3-hydroxypropyl)tetrazol-5-yl]amino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(3-hydroxypropyl)tetrazol-5-yl]amino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 11614476) is propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(3-hydroxypropyl)tetrazol-5-yl]amino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(3-hydroxypropyl)tetrazol-5-yl]amino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(3-hydroxypropyl)tetrazol-5-yl]amino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CC(C)OC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCCO)n2)C[C@H]1C.
What is the InChIKey of propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(3-hydroxypropyl)tetrazol-5-yl]amino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is QOROJGPZFLVAHW-MWTRTKDXSA-N. The full InChI is InChI=1S/C28H29F9N6O3/c1-15(2)46-25(45)43-16(3)9-23(21-13-18(26(29,30)31)5-6-22(21)43)41(24-38-40-42(39-24)7-4-8-44)14-17-10-19(27(32,33)34)12-20(11-17)28(35,36)37/h5-6,10-13,15-16,23,44H,4,7-9,14H2,1-3H3/t16-,23+/m1/s1.
What are the key properties of propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(3-hydroxypropyl)tetrazol-5-yl]amino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(3-hydroxypropyl)tetrazol-5-yl]amino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 668.56 g/mol, XLogP of 7.00, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(3-hydroxypropyl)tetrazol-5-yl]amino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 11614476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).