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

C29H28F9N7O2 — CID 11700350

IUPACpropan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-cyanoethyl)tetrazol-5-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCC#N)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C
InChIInChI=1S/C29H28F9N7O2/c1-4-21-14-24(22-13-18(27(30,31)32)6-7-23(22)45(21)26(46)47-16(2)3)43(25-40-42-44(41-25)9-5-8-39)15-17-10-19(28(33,34)35)12-20(11-17)29(36,37)38/h6-7,10-13,16,21,24H,4-5,9,14-15H2,1-3H3/t21-,24+/m1/s1
InChIKeyLPEYQFKJCVSIJF-QPPBQGQZSA-N
MW677.57 g/mol
LogP7.92
Rot. Bonds8

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

propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-cyanoethyl)tetrazol-5-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 11700350) has the molecular formula C29H28F9N7O2 and a molecular weight of 677.57 g/mol. Its IUPAC name is propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-cyanoethyl)tetrazol-5-yl]amino]-2-ethyl-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-(2-cyanoethyl)tetrazol-5-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID11700350
Molecular FormulaC29H28F9N7O2
Molecular Weight677.57 g/mol
Exact Mass677.22
IUPAC Namepropan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-cyanoethyl)tetrazol-5-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCC#N)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C
InChIInChI=1S/C29H28F9N7O2/c1-4-21-14-24(22-13-18(27(30,31)32)6-7-23(22)45(21)26(46)47-16(2)3)43(25-40-42-44(41-25)9-5-8-39)15-17-10-19(28(33,34)35)12-20(11-17)29(36,37)38/h6-7,10-13,16,21,24H,4-5,9,14-15H2,1-3H3/t21-,24+/m1/s1
InChIKeyLPEYQFKJCVSIJF-QPPBQGQZSA-N
XLogP7.92
TPSA100.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.57
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-cyanoethyl)tetrazol-5-yl]amino]-2-ethyl-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-(2-cyanoethyl)tetrazol-5-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 11700350) is propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-cyanoethyl)tetrazol-5-yl]amino]-2-ethyl-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-(2-cyanoethyl)tetrazol-5-yl]amino]-2-ethyl-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-(2-cyanoethyl)tetrazol-5-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCC#N)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-cyanoethyl)tetrazol-5-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is LPEYQFKJCVSIJF-QPPBQGQZSA-N. The full InChI is InChI=1S/C29H28F9N7O2/c1-4-21-14-24(22-13-18(27(30,31)32)6-7-23(22)45(21)26(46)47-16(2)3)43(25-40-42-44(41-25)9-5-8-39)15-17-10-19(28(33,34)35)12-20(11-17)29(36,37)38/h6-7,10-13,16,21,24H,4-5,9,14-15H2,1-3H3/t21-,24+/m1/s1.
What are the key properties of propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-cyanoethyl)tetrazol-5-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-cyanoethyl)tetrazol-5-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 677.57 g/mol, XLogP of 7.92, 8 rotatable bonds, 0 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-(2-cyanoethyl)tetrazol-5-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 11700350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).