2-morpholin-4-ylethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

C29H31F9N8O3 — CID 11527727

About 2-morpholin-4-ylethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

2-morpholin-4-ylethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 11527727) has the molecular formula C29H31F9N8O3 and a molecular weight of 710.60 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

• Compound Name: 2-morpholin-4-ylethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
• PubChem CID: 11527727
• Molecular Formula: C29H31F9N8O3
• Molecular Weight: 710.60 g/mol
• Exact Mass: 710.24
• IUPAC Name: 2-morpholin-4-ylethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
• SMILES: CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(C(F)(F)F)ccc2N1C(=O)OCCN1CCOCC1
• InChI: InChI=1S/C29H31F9N8O3/c1-3-20-15-22(45(25-40-42-43(2)41-25)16-17-12-18(27(30,31)32)14-19(13-17)28(33,34)35)24-21(4-5-23(39-24)29(36,37)38)46(20)26(47)49-11-8-44-6-9-48-10-7-44/h4-5,12-14,20,22H,3,6-11,15-16H2,1-2H3/t20-,22+/m1/s1
• InChIKey: ASNKHNLLYPGHQM-IRLDBZIGSA-N
• XLogP: 5.87
• TPSA: 101.74 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.60
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?

The IUPAC name of 2-morpholin-4-ylethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 11527727) is 2-morpholin-4-ylethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

What is the SMILES notation for 2-morpholin-4-ylethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?

The canonical SMILES for 2-morpholin-4-ylethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(C(F)(F)F)ccc2N1C(=O)OCCN1CCOCC1.

What is the InChIKey of 2-morpholin-4-ylethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?

The InChIKey is ASNKHNLLYPGHQM-IRLDBZIGSA-N. The full InChI is InChI=1S/C29H31F9N8O3/c1-3-20-15-22(45(25-40-42-43(2)41-25)16-17-12-18(27(30,31)32)14-19(13-17)28(33,34)35)24-21(4-5-23(39-24)29(36,37)38)46(20)26(47)49-11-8-44-6-9-48-10-7-44/h4-5,12-14,20,22H,3,6-11,15-16H2,1-2H3/t20-,22+/m1/s1.

What are the key properties of 2-morpholin-4-ylethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?

2-morpholin-4-ylethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 710.60 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-morpholin-4-ylethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 11527727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).