ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]amino]-2-ethyl-6-oxo-2,3,4,5-tetrahydro-1,5-naphthyridine-1-carboxylate

C32H35F6N5O6 — CID 86610665

IUPACethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]amino]-2-ethyl-6-oxo-2,3,4,5-tetrahydro-1,5-naphthyridine-1-carboxylate
SMILESCCOC(=O)CCCOc1cnc(N[C@H]2C[C@@H](CC)N(C(=O)OCC)c3ccc(=O)[nH]c32)nc1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H35F6N5O6/c1-4-21-16-23(28-24(9-10-26(44)42-28)43(21)30(46)48-6-3)41-29-39-17-25(49-11-7-8-27(45)47-5-2)22(40-29)14-18-12-19(31(33,34)35)15-20(13-18)32(36,37)38/h9-10,12-13,15,17,21,23H,4-8,11,14,16H2,1-3H3,(H,42,44)(H,39,40,41)/t21-,23+/m1/s1
InChIKeyWRBCGLJTHRQYRM-GGAORHGYSA-N
MW699.65 g/mol
LogP6.81
Rot. Bonds12

About ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]amino]-2-ethyl-6-oxo-2,3,4,5-tetrahydro-1,5-naphthyridine-1-carboxylate

ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]amino]-2-ethyl-6-oxo-2,3,4,5-tetrahydro-1,5-naphthyridine-1-carboxylate (PubChem CID 86610665) has the molecular formula C32H35F6N5O6 and a molecular weight of 699.65 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]amino]-2-ethyl-6-oxo-2,3,4,5-tetrahydro-1,5-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]amino]-2-ethyl-6-oxo-2,3,4,5-tetrahydro-1,5-naphthyridine-1-carboxylate
PubChem CID86610665
Molecular FormulaC32H35F6N5O6
Molecular Weight699.65 g/mol
Exact Mass699.25
IUPAC Nameethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]amino]-2-ethyl-6-oxo-2,3,4,5-tetrahydro-1,5-naphthyridine-1-carboxylate
SMILESCCOC(=O)CCCOc1cnc(N[C@H]2C[C@@H](CC)N(C(=O)OCC)c3ccc(=O)[nH]c32)nc1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H35F6N5O6/c1-4-21-16-23(28-24(9-10-26(44)42-28)43(21)30(46)48-6-3)41-29-39-17-25(49-11-7-8-27(45)47-5-2)22(40-29)14-18-12-19(31(33,34)35)15-20(13-18)32(36,37)38/h9-10,12-13,15,17,21,23H,4-8,11,14,16H2,1-3H3,(H,42,44)(H,39,40,41)/t21-,23+/m1/s1
InChIKeyWRBCGLJTHRQYRM-GGAORHGYSA-N
XLogP6.81
TPSA135.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.65
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]amino]-2-ethyl-6-oxo-2,3,4,5-tetrahydro-1,5-naphthyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]amino]-2-ethyl-6-oxo-2,3,4,5-tetrahydro-1,5-naphthyridine-1-carboxylate?
The IUPAC name of ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]amino]-2-ethyl-6-oxo-2,3,4,5-tetrahydro-1,5-naphthyridine-1-carboxylate (CID 86610665) is ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]amino]-2-ethyl-6-oxo-2,3,4,5-tetrahydro-1,5-naphthyridine-1-carboxylate.
What is the SMILES notation for ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]amino]-2-ethyl-6-oxo-2,3,4,5-tetrahydro-1,5-naphthyridine-1-carboxylate?
The canonical SMILES for ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]amino]-2-ethyl-6-oxo-2,3,4,5-tetrahydro-1,5-naphthyridine-1-carboxylate is CCOC(=O)CCCOc1cnc(N[C@H]2C[C@@H](CC)N(C(=O)OCC)c3ccc(=O)[nH]c32)nc1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]amino]-2-ethyl-6-oxo-2,3,4,5-tetrahydro-1,5-naphthyridine-1-carboxylate?
The InChIKey is WRBCGLJTHRQYRM-GGAORHGYSA-N. The full InChI is InChI=1S/C32H35F6N5O6/c1-4-21-16-23(28-24(9-10-26(44)42-28)43(21)30(46)48-6-3)41-29-39-17-25(49-11-7-8-27(45)47-5-2)22(40-29)14-18-12-19(31(33,34)35)15-20(13-18)32(36,37)38/h9-10,12-13,15,17,21,23H,4-8,11,14,16H2,1-3H3,(H,42,44)(H,39,40,41)/t21-,23+/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]amino]-2-ethyl-6-oxo-2,3,4,5-tetrahydro-1,5-naphthyridine-1-carboxylate?
ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]amino]-2-ethyl-6-oxo-2,3,4,5-tetrahydro-1,5-naphthyridine-1-carboxylate has a molecular weight of 699.65 g/mol, XLogP of 6.81, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]amino]-2-ethyl-6-oxo-2,3,4,5-tetrahydro-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 86610665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).