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

C27H26F9N5O3 — CID 70689562

IUPACpropan-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
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2noc(C)n2)c2nc(C(F)(F)F)ccc2N1C(=O)OC(C)C
InChIInChI=1S/C27H26F9N5O3/c1-5-18-11-20(22-19(41(18)24(42)43-13(2)3)6-7-21(38-22)27(34,35)36)40(23-37-14(4)44-39-23)12-15-8-16(25(28,29)30)10-17(9-15)26(31,32)33/h6-10,13,18,20H,5,11-12H2,1-4H3/t18-,20+/m1/s1
InChIKeyDPHADJMGSAFREI-QUCCMNQESA-N
MW639.52 g/mol
LogP8.11
Rot. Bonds6

About 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

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 (PubChem CID 70689562) has the molecular formula C27H26F9N5O3 and a molecular weight of 639.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID70689562
Molecular FormulaC27H26F9N5O3
Molecular Weight639.52 g/mol
Exact Mass639.19
IUPAC Namepropan-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
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2noc(C)n2)c2nc(C(F)(F)F)ccc2N1C(=O)OC(C)C
InChIInChI=1S/C27H26F9N5O3/c1-5-18-11-20(22-19(41(18)24(42)43-13(2)3)6-7-21(38-22)27(34,35)36)40(23-37-14(4)44-39-23)12-15-8-16(25(28,29)30)10-17(9-15)26(31,32)33/h6-10,13,18,20H,5,11-12H2,1-4H3/t18-,20+/m1/s1
InChIKeyDPHADJMGSAFREI-QUCCMNQESA-N
XLogP8.11
TPSA84.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.52
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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-(5-methyl-1,2,4-oxadiazol-3-yl)amino]-2-ethyl-6-(trifluoromethyl)-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-(5-methyl-1,2,4-oxadiazol-3-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 70689562) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2noc(C)n2)c2nc(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-(5-methyl-1,2,4-oxadiazol-3-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The InChIKey is DPHADJMGSAFREI-QUCCMNQESA-N. The full InChI is InChI=1S/C27H26F9N5O3/c1-5-18-11-20(22-19(41(18)24(42)43-13(2)3)6-7-21(38-22)27(34,35)36)40(23-37-14(4)44-39-23)12-15-8-16(25(28,29)30)10-17(9-15)26(31,32)33/h6-10,13,18,20H,5,11-12H2,1-4H3/t18-,20+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 639.52 g/mol, XLogP of 8.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70689562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).