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

C28H26F9N7O2 — CID 11607128

IUPACpropan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(cyanomethyl)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(CC#N)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C
InChIInChI=1S/C28H26F9N7O2/c1-4-20-13-23(21-12-17(26(29,30)31)5-6-22(21)44(20)25(45)46-15(2)3)42(24-39-41-43(40-24)8-7-38)14-16-9-18(27(32,33)34)11-19(10-16)28(35,36)37/h5-6,9-12,15,20,23H,4,8,13-14H2,1-3H3/t20-,23+/m1/s1
InChIKeyRJKSOPSESGGXBX-OFNKIYASSA-N
MW663.55 g/mol
LogP7.53
Rot. Bonds7

About propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(cyanomethyl)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-(cyanomethyl)tetrazol-5-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 11607128) has the molecular formula C28H26F9N7O2 and a molecular weight of 663.55 g/mol. Its IUPAC name is propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(cyanomethyl)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-(cyanomethyl)tetrazol-5-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID11607128
Molecular FormulaC28H26F9N7O2
Molecular Weight663.55 g/mol
Exact Mass663.20
IUPAC Namepropan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(cyanomethyl)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(CC#N)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C
InChIInChI=1S/C28H26F9N7O2/c1-4-20-13-23(21-12-17(26(29,30)31)5-6-22(21)44(20)25(45)46-15(2)3)42(24-39-41-43(40-24)8-7-38)14-16-9-18(27(32,33)34)11-19(10-16)28(35,36)37/h5-6,9-12,15,20,23H,4,8,13-14H2,1-3H3/t20-,23+/m1/s1
InChIKeyRJKSOPSESGGXBX-OFNKIYASSA-N
XLogP7.53
TPSA100.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.55
LogP ≤ 57.53
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-(cyanomethyl)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-(cyanomethyl)tetrazol-5-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 11607128) is propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(cyanomethyl)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-(cyanomethyl)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-(cyanomethyl)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(CC#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-(cyanomethyl)tetrazol-5-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is RJKSOPSESGGXBX-OFNKIYASSA-N. The full InChI is InChI=1S/C28H26F9N7O2/c1-4-20-13-23(21-12-17(26(29,30)31)5-6-22(21)44(20)25(45)46-15(2)3)42(24-39-41-43(40-24)8-7-38)14-16-9-18(27(32,33)34)11-19(10-16)28(35,36)37/h5-6,9-12,15,20,23H,4,8,13-14H2,1-3H3/t20-,23+/m1/s1.
What are the key properties of propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(cyanomethyl)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-(cyanomethyl)tetrazol-5-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 663.55 g/mol, XLogP of 7.53, 7 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-(cyanomethyl)tetrazol-5-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 11607128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).