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

C34H39F6N5O4 — CID 162551659

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

ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 162551659) has the molecular formula C34H39F6N5O4 and a molecular weight of 695.71 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 162551659
• Molecular Formula: C34H39F6N5O4
• Molecular Weight: 695.71 g/mol
• Exact Mass: 695.29
• IUPAC Name: ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: CCOC(=O)N1c2ccc(OC)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCC(CO)CC3)cn2)C[C@H]1CC
• InChI: InChI=1S/C34H39F6N5O4/c1-4-25-15-30(28-16-27(48-3)6-7-29(28)45(25)32(47)49-5-2)44(19-22-12-23(33(35,36)37)14-24(13-22)34(38,39)40)31-41-17-26(18-42-31)43-10-8-21(20-46)9-11-43/h6-7,12-14,16-18,21,25,30,46H,4-5,8-11,15,19-20H2,1-3H3/t25-,30+/m1/s1
• InChIKey: CTVZPOGYZCYBHA-RNAHPLFWSA-N
• XLogP: 7.62
• TPSA: 91.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.71
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate (CID 162551659) is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate.

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

The canonical SMILES for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2ccc(OC)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCC(CO)CC3)cn2)C[C@H]1CC.

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

The InChIKey is CTVZPOGYZCYBHA-RNAHPLFWSA-N. The full InChI is InChI=1S/C34H39F6N5O4/c1-4-25-15-30(28-16-27(48-3)6-7-29(28)45(25)32(47)49-5-2)44(19-22-12-23(33(35,36)37)14-24(13-22)34(38,39)40)31-41-17-26(18-42-31)43-10-8-21(20-46)9-11-43/h6-7,12-14,16-18,21,25,30,46H,4-5,8-11,15,19-20H2,1-3H3/t25-,30+/m1/s1.

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

ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 695.71 g/mol, XLogP of 7.62, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 162551659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).