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

C36H41F6N5O5 — CID 87547574

IUPACethyl (2R,4S)-4-[[5-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-ethoxycarbonylpiperidin-1-yl]-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(N[C@H]3C[C@@H](CC)N(C(=O)OCC)c4ccc(OC)nc43)nc2)C(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C36H41F6N5O5/c1-5-25-19-28(32-29(9-11-31(45-32)50-4)47(25)34(49)52-7-3)44-30-10-8-26(20-43-30)46-13-12-22(33(48)51-6-2)17-27(46)16-21-14-23(35(37,38)39)18-24(15-21)36(40,41)42/h8-11,14-15,18,20,22,25,27-28H,5-7,12-13,16-17,19H2,1-4H3,(H,43,44)/t22?,25-,27?,28+/m1/s1
InChIKeyHKQJWKKRHDWYBS-RFSXSCBGSA-N
MW737.74 g/mol
LogP8.21
Rot. Bonds10

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

ethyl (2R,4S)-4-[[5-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-ethoxycarbonylpiperidin-1-yl]-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 87547574) has the molecular formula C36H41F6N5O5 and a molecular weight of 737.74 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[5-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-ethoxycarbonylpiperidin-1-yl]-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-[[5-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-ethoxycarbonylpiperidin-1-yl]-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
PubChem CID87547574
Molecular FormulaC36H41F6N5O5
Molecular Weight737.74 g/mol
Exact Mass737.30
IUPAC Nameethyl (2R,4S)-4-[[5-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-ethoxycarbonylpiperidin-1-yl]-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(N[C@H]3C[C@@H](CC)N(C(=O)OCC)c4ccc(OC)nc43)nc2)C(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C36H41F6N5O5/c1-5-25-19-28(32-29(9-11-31(45-32)50-4)47(25)34(49)52-7-3)44-30-10-8-26(20-43-30)46-13-12-22(33(48)51-6-2)17-27(46)16-21-14-23(35(37,38)39)18-24(15-21)36(40,41)42/h8-11,14-15,18,20,22,25,27-28H,5-7,12-13,16-17,19H2,1-4H3,(H,43,44)/t22?,25-,27?,28+/m1/s1
InChIKeyHKQJWKKRHDWYBS-RFSXSCBGSA-N
XLogP8.21
TPSA106.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.74
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[[5-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-ethoxycarbonylpiperidin-1-yl]-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The IUPAC name of ethyl (2R,4S)-4-[[5-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-ethoxycarbonylpiperidin-1-yl]-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 87547574) is ethyl (2R,4S)-4-[[5-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-ethoxycarbonylpiperidin-1-yl]-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.
What is the SMILES notation for ethyl (2R,4S)-4-[[5-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-ethoxycarbonylpiperidin-1-yl]-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The canonical SMILES for ethyl (2R,4S)-4-[[5-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-ethoxycarbonylpiperidin-1-yl]-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is CCOC(=O)C1CCN(c2ccc(N[C@H]3C[C@@H](CC)N(C(=O)OCC)c4ccc(OC)nc43)nc2)C(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of ethyl (2R,4S)-4-[[5-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-ethoxycarbonylpiperidin-1-yl]-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The InChIKey is HKQJWKKRHDWYBS-RFSXSCBGSA-N. The full InChI is InChI=1S/C36H41F6N5O5/c1-5-25-19-28(32-29(9-11-31(45-32)50-4)47(25)34(49)52-7-3)44-30-10-8-26(20-43-30)46-13-12-22(33(48)51-6-2)17-27(46)16-21-14-23(35(37,38)39)18-24(15-21)36(40,41)42/h8-11,14-15,18,20,22,25,27-28H,5-7,12-13,16-17,19H2,1-4H3,(H,43,44)/t22?,25-,27?,28+/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[[5-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-ethoxycarbonylpiperidin-1-yl]-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
ethyl (2R,4S)-4-[[5-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-ethoxycarbonylpiperidin-1-yl]-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 737.74 g/mol, XLogP of 8.21, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-[[5-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-ethoxycarbonylpiperidin-1-yl]-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 87547574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).