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

C29H34F6N6O3 — CID 59830529

About 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

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 (PubChem CID 59830529) has the molecular formula C29H34F6N6O3 and a molecular weight of 628.62 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-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: 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
• PubChem CID: 59830529
• Molecular Formula: C29H34F6N6O3
• Molecular Weight: 628.62 g/mol
• Exact Mass: 628.26
• IUPAC Name: 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
• SMILES: CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCCO)n2)c2cc(C)ccc2N1C(=O)OC(C)C
• InChI: InChI=1S/C29H34F6N6O3/c1-5-22-15-25(23-11-18(4)7-8-24(23)41(22)27(43)44-17(2)3)39(26-36-38-40(37-26)9-6-10-42)16-19-12-20(28(30,31)32)14-21(13-19)29(33,34)35/h7-8,11-14,17,22,25,42H,5-6,9-10,15-16H2,1-4H3/t22-,25+/m1/s1
• InChIKey: ZHRBDJFYUKERDZ-RDGATRHJSA-N
• XLogP: 6.68
• TPSA: 96.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.62
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-ethyl-6-methyl-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-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 59830529) is 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.

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-ethyl-6-methyl-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-ethyl-6-methyl-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(CCCO)n2)c2cc(C)ccc2N1C(=O)OC(C)C.

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-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?

The InChIKey is ZHRBDJFYUKERDZ-RDGATRHJSA-N. The full InChI is InChI=1S/C29H34F6N6O3/c1-5-22-15-25(23-11-18(4)7-8-24(23)41(22)27(43)44-17(2)3)39(26-36-38-40(37-26)9-6-10-42)16-19-12-20(28(30,31)32)14-21(13-19)29(33,34)35/h7-8,11-14,17,22,25,42H,5-6,9-10,15-16H2,1-4H3/t22-,25+/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-ethyl-6-methyl-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-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 628.62 g/mol, XLogP of 6.68, 9 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-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 59830529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).