ethyl 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[3-(2-methoxy-5-propan-2-ylphenyl)-6-methyl-2-pyridinyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylate

C38H41F6N5O3 — CID 86626496

About ethyl 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[3-(2-methoxy-5-propan-2-ylphenyl)-6-methyl-2-pyridinyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylate

ethyl 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[3-(2-methoxy-5-propan-2-ylphenyl)-6-methyl-2-pyridinyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylate (PubChem CID 86626496) has the molecular formula C38H41F6N5O3 and a molecular weight of 729.77 g/mol. Its IUPAC name is ethyl 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[3-(2-methoxy-5-propan-2-ylphenyl)-6-methyl-2-pyridinyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[3-(2-methoxy-5-propan-2-ylphenyl)-6-methyl-2-pyridinyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylate
• PubChem CID: 86626496
• Molecular Formula: C38H41F6N5O3
• Molecular Weight: 729.77 g/mol
• Exact Mass: 729.31
• IUPAC Name: ethyl 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[3-(2-methoxy-5-propan-2-ylphenyl)-6-methyl-2-pyridinyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(c2cnc(N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)Cc3nc(C)ccc3-c3cc(C(C)C)ccc3OC)nc2)CC1
• InChI: InChI=1S/C38H41F6N5O3/c1-6-52-35(50)26-11-13-48(14-12-26)30-19-45-36(46-20-30)49(21-25-15-28(37(39,40)41)18-29(16-25)38(42,43)44)22-33-31(9-7-24(4)47-33)32-17-27(23(2)3)8-10-34(32)51-5/h7-10,15-20,23,26H,6,11-14,21-22H2,1-5H3
• InChIKey: FJNROKQSMMGZCS-UHFFFAOYSA-N
• XLogP: 9.00
• TPSA: 80.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.77
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[3-(2-methoxy-5-propan-2-ylphenyl)-6-methyl-2-pyridinyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[3-(2-methoxy-5-propan-2-ylphenyl)-6-methyl-2-pyridinyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylate (CID 86626496) is ethyl 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[3-(2-methoxy-5-propan-2-ylphenyl)-6-methyl-2-pyridinyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[3-(2-methoxy-5-propan-2-ylphenyl)-6-methyl-2-pyridinyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[3-(2-methoxy-5-propan-2-ylphenyl)-6-methyl-2-pyridinyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cnc(N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)Cc3nc(C)ccc3-c3cc(C(C)C)ccc3OC)nc2)CC1.

What is the InChIKey of ethyl 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[3-(2-methoxy-5-propan-2-ylphenyl)-6-methyl-2-pyridinyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylate?

The InChIKey is FJNROKQSMMGZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F6N5O3/c1-6-52-35(50)26-11-13-48(14-12-26)30-19-45-36(46-20-30)49(21-25-15-28(37(39,40)41)18-29(16-25)38(42,43)44)22-33-31(9-7-24(4)47-33)32-17-27(23(2)3)8-10-34(32)51-5/h7-10,15-20,23,26H,6,11-14,21-22H2,1-5H3.

What are the key properties of ethyl 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[3-(2-methoxy-5-propan-2-ylphenyl)-6-methyl-2-pyridinyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylate?

ethyl 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[3-(2-methoxy-5-propan-2-ylphenyl)-6-methyl-2-pyridinyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylate has a molecular weight of 729.77 g/mol, XLogP of 9.00, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[3-(2-methoxy-5-propan-2-ylphenyl)-6-methyl-2-pyridinyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylate is sourced from PubChem (CID 86626496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).