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

C34H38F6N6O5 — CID 58808431

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

ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(4-ethoxycarbonylpiperidin-1-yl)pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 58808431) has the molecular formula C34H38F6N6O5 and a molecular weight of 724.70 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(4-ethoxycarbonylpiperidin-1-yl)pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(4-ethoxycarbonylpiperidin-1-yl)pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
• PubChem CID: 58808431
• Molecular Formula: C34H38F6N6O5
• Molecular Weight: 724.70 g/mol
• Exact Mass: 724.28
• IUPAC Name: ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(4-ethoxycarbonylpiperidin-1-yl)pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
• SMILES: CCOC(=O)C1CCN(c2cnc(N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H]3C[C@@H](C)N(C(=O)OCC)c4ccc(OC)nc43)nc2)CC1
• InChI: InChI=1S/C34H38F6N6O5/c1-5-50-30(47)22-9-11-44(12-10-22)25-17-41-31(42-18-25)45(19-21-14-23(33(35,36)37)16-24(15-21)34(38,39)40)27-13-20(3)46(32(48)51-6-2)26-7-8-28(49-4)43-29(26)27/h7-8,14-18,20,22,27H,5-6,9-13,19H2,1-4H3/t20-,27+/m1/s1
• InChIKey: YGJPNXHHBCOXIA-HRFSGMKKSA-N
• XLogP: 7.20
• TPSA: 110.22 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.70
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(4-ethoxycarbonylpiperidin-1-yl)pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 58808431) is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(4-ethoxycarbonylpiperidin-1-yl)pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

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

The canonical SMILES for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(4-ethoxycarbonylpiperidin-1-yl)pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is CCOC(=O)C1CCN(c2cnc(N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H]3C[C@@H](C)N(C(=O)OCC)c4ccc(OC)nc43)nc2)CC1.

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

The InChIKey is YGJPNXHHBCOXIA-HRFSGMKKSA-N. The full InChI is InChI=1S/C34H38F6N6O5/c1-5-50-30(47)22-9-11-44(12-10-22)25-17-41-31(42-18-25)45(19-21-14-23(33(35,36)37)16-24(15-21)34(38,39)40)27-13-20(3)46(32(48)51-6-2)26-7-8-28(49-4)43-29(26)27/h7-8,14-18,20,22,27H,5-6,9-13,19H2,1-4H3/t20-,27+/m1/s1.

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

ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(4-ethoxycarbonylpiperidin-1-yl)pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 724.70 g/mol, XLogP of 7.20, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(4-ethoxycarbonylpiperidin-1-yl)pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 58808431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).