2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-(cyclopentylmethyl)-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]tetrazol-2-yl]ethanol

C30H33F9N6O — CID 11520302

About 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-(cyclopentylmethyl)-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]tetrazol-2-yl]ethanol

2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-(cyclopentylmethyl)-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]tetrazol-2-yl]ethanol (PubChem CID 11520302) has the molecular formula C30H33F9N6O and a molecular weight of 664.62 g/mol. Its IUPAC name is 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-(cyclopentylmethyl)-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]tetrazol-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-(cyclopentylmethyl)-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]tetrazol-2-yl]ethanol
• PubChem CID: 11520302
• Molecular Formula: C30H33F9N6O
• Molecular Weight: 664.62 g/mol
• Exact Mass: 664.26
• IUPAC Name: 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-(cyclopentylmethyl)-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]tetrazol-2-yl]ethanol
• SMILES: CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCO)n2)c2cc(C(F)(F)F)ccc2N1CC1CCCC1
• InChI: InChI=1S/C30H33F9N6O/c1-2-23-15-26(24-14-20(28(31,32)33)7-8-25(24)43(23)16-18-5-3-4-6-18)44(27-40-42-45(41-27)9-10-46)17-19-11-21(29(34,35)36)13-22(12-19)30(37,38)39/h7-8,11-14,18,23,26,46H,2-6,9-10,15-17H2,1H3/t23-,26+/m1/s1
• InChIKey: NGDSOQQNCOUHTC-BVAGGSTKSA-N
• XLogP: 7.65
• TPSA: 70.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.62
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-(cyclopentylmethyl)-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]tetrazol-2-yl]ethanol?

The IUPAC name of 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-(cyclopentylmethyl)-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]tetrazol-2-yl]ethanol (CID 11520302) is 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-(cyclopentylmethyl)-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]tetrazol-2-yl]ethanol.

What is the SMILES notation for 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-(cyclopentylmethyl)-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]tetrazol-2-yl]ethanol?

The canonical SMILES for 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-(cyclopentylmethyl)-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]tetrazol-2-yl]ethanol is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCO)n2)c2cc(C(F)(F)F)ccc2N1CC1CCCC1.

What is the InChIKey of 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-(cyclopentylmethyl)-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]tetrazol-2-yl]ethanol?

The InChIKey is NGDSOQQNCOUHTC-BVAGGSTKSA-N. The full InChI is InChI=1S/C30H33F9N6O/c1-2-23-15-26(24-14-20(28(31,32)33)7-8-25(24)43(23)16-18-5-3-4-6-18)44(27-40-42-45(41-27)9-10-46)17-19-11-21(29(34,35)36)13-22(12-19)30(37,38)39/h7-8,11-14,18,23,26,46H,2-6,9-10,15-17H2,1H3/t23-,26+/m1/s1.

What are the key properties of 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-(cyclopentylmethyl)-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]tetrazol-2-yl]ethanol?

2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-(cyclopentylmethyl)-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]tetrazol-2-yl]ethanol has a molecular weight of 664.62 g/mol, XLogP of 7.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-(cyclopentylmethyl)-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]tetrazol-2-yl]ethanol is sourced from PubChem (CID 11520302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).