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

C27H32F6N8O2 — CID 70693772

IUPACpropan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-6-(dimethylamino)-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(N(C)C)ccc2N1C(=O)OC(C)C
InChIInChI=1S/C27H32F6N8O2/c1-7-19-13-21(23-20(8-9-22(34-23)38(4)5)41(19)25(42)43-15(2)3)40(24-35-37-39(6)36-24)14-16-10-17(26(28,29)30)12-18(11-16)27(31,32)33/h8-12,15,19,21H,7,13-14H2,1-6H3/t19-,21+/m1/s1
InChIKeyLWAFWMQOBSIZJA-CTNGQTDRSA-N
MW614.60 g/mol
LogP5.99
Rot. Bonds7

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

propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-6-(dimethylamino)-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 70693772) has the molecular formula C27H32F6N8O2 and a molecular weight of 614.60 g/mol. Its IUPAC name is propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-6-(dimethylamino)-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-6-(dimethylamino)-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
PubChem CID70693772
Molecular FormulaC27H32F6N8O2
Molecular Weight614.60 g/mol
Exact Mass614.26
IUPAC Namepropan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-6-(dimethylamino)-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(N(C)C)ccc2N1C(=O)OC(C)C
InChIInChI=1S/C27H32F6N8O2/c1-7-19-13-21(23-20(8-9-22(34-23)38(4)5)41(19)25(42)43-15(2)3)40(24-35-37-39(6)36-24)14-16-10-17(26(28,29)30)12-18(11-16)27(31,32)33/h8-12,15,19,21H,7,13-14H2,1-6H3/t19-,21+/m1/s1
InChIKeyLWAFWMQOBSIZJA-CTNGQTDRSA-N
XLogP5.99
TPSA92.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.60
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-6-(dimethylamino)-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate with MolForge

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Related Compounds

(2R,4S)-4-[(3,5-Bis-trifluoromethyl-benzyl)-(2-methyl-2H-tetrazol-5-yl)-amino]-2-ethyl-6-trifluoromethyl-3,4-dihydro-2H-[1,5]naphthyridine-1-carboxylic acid 2-hydroxy-ethyl ester
CID 11520198
propan-2-yl (2R,4S)-4-[[2-(2-aminoethyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 11527593
(2R,4S)-4-[(3,5-Bis-trifluoromethyl-benzyl)-(2-methyl-2H-tetrazol-5-yl)-amino]-2-ethyl-6-trifluoromethyl-3,4-dihydro-2H-[1,5]naphthyridine-1-carboxylic acid 2-carboxy-2-methyl-propyl ester
CID 11563853
oxan-4-yl (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 11600044
propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 11621765
(2R,4S)-4-[(3,5-Bis-trifluoromethyl-benzyl)-(2-methyl-2H-tetrazol-5-yl)-amino]-2-ethyl-6-trifluoromethyl-3,4-dihydro-2H-[1,5]naphthyridine-1-carboxylic acid 2-(2H-tetrazol-5-yl)-ethyl ester
CID 11629007
(1-methylpiperidin-4-yl) (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 11629008
(2R,4S)-4-[(3,5-Bis-trifluoromethyl-benzyl)-(2-methyl-2H-tetrazol-5-yl)-amino]-2-ethyl-6-trifluoromethyl-3,4-dihydro-2H-[1,5]naphthyridine-1-carboxylic acid ethyl ester
CID 11635877
propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-hydroxyethyl)tetrazol-5-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 11664694
2-(dimethylamino)ethyl (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 11671961
propan-2-yl (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 11714346
propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 70689562

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-6-(dimethylamino)-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The IUPAC name of propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-6-(dimethylamino)-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 70693772) is propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-6-(dimethylamino)-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.
What is the SMILES notation for propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-6-(dimethylamino)-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The canonical SMILES for propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-6-(dimethylamino)-2-ethyl-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(N(C)C)ccc2N1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-6-(dimethylamino)-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The InChIKey is LWAFWMQOBSIZJA-CTNGQTDRSA-N. The full InChI is InChI=1S/C27H32F6N8O2/c1-7-19-13-21(23-20(8-9-22(34-23)38(4)5)41(19)25(42)43-15(2)3)40(24-35-37-39(6)36-24)14-16-10-17(26(28,29)30)12-18(11-16)27(31,32)33/h8-12,15,19,21H,7,13-14H2,1-6H3/t19-,21+/m1/s1.
What are the key properties of propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-6-(dimethylamino)-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-6-(dimethylamino)-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 614.60 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 9 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-methyltetrazol-5-yl)amino]-6-(dimethylamino)-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 70693772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).