tert-butyl N-[2-[4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethyl]carbamate;ethane;formaldehyde;N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine

C38H59F6N7O4 — CID 145433658

About tert-butyl N-[2-[4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethyl]carbamate;ethane;formaldehyde;N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine

tert-butyl N-[2-[4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethyl]carbamate;ethane;formaldehyde;N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine (PubChem CID 145433658) has the molecular formula C38H59F6N7O4 and a molecular weight of 791.92 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethyl]carbamate;ethane;formaldehyde;N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethyl]carbamate;ethane;formaldehyde;N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine
• PubChem CID: 145433658
• Molecular Formula: C38H59F6N7O4
• Molecular Weight: 791.92 g/mol
• Exact Mass: 791.45
• IUPAC Name: tert-butyl N-[2-[4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethyl]carbamate;ethane;formaldehyde;N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine
• SMILES: C=O.CC.CC(C)(C)OC(=O)NCCNC(=O)CCCC1CCN(c2cc(N3CCCC3)nc(C(F)(F)F)n2)CC1.CNCCc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C25H39F3N6O3.C10H12F3N.C2H6.CH2O/c1-24(2,3)37-23(36)30-12-11-29-21(35)8-6-7-18-9-15-34(16-10-18)20-17-19(33-13-4-5-14-33)31-22(32-20)25(26,27)28;1-14-7-6-8-2-4-9(5-3-8)10(11,12)13;2*1-2/h17-18H,4-16H2,1-3H3,(H,29,35)(H,30,36);2-5,14H,6-7H2,1H3;1-2H3;1H2
• InChIKey: ODRCQTAFRBUXAX-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 128.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.92
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethyl]carbamate;ethane;formaldehyde;N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine?

The IUPAC name of tert-butyl N-[2-[4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethyl]carbamate;ethane;formaldehyde;N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine (CID 145433658) is tert-butyl N-[2-[4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethyl]carbamate;ethane;formaldehyde;N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine.

What is the SMILES notation for tert-butyl N-[2-[4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethyl]carbamate;ethane;formaldehyde;N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine?

The canonical SMILES for tert-butyl N-[2-[4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethyl]carbamate;ethane;formaldehyde;N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine is C=O.CC.CC(C)(C)OC(=O)NCCNC(=O)CCCC1CCN(c2cc(N3CCCC3)nc(C(F)(F)F)n2)CC1.CNCCc1ccc(C(F)(F)F)cc1.

What is the InChIKey of tert-butyl N-[2-[4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethyl]carbamate;ethane;formaldehyde;N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine?

The InChIKey is ODRCQTAFRBUXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39F3N6O3.C10H12F3N.C2H6.CH2O/c1-24(2,3)37-23(36)30-12-11-29-21(35)8-6-7-18-9-15-34(16-10-18)20-17-19(33-13-4-5-14-33)31-22(32-20)25(26,27)28;1-14-7-6-8-2-4-9(5-3-8)10(11,12)13;2*1-2/h17-18H,4-16H2,1-3H3,(H,29,35)(H,30,36);2-5,14H,6-7H2,1H3;1-2H3;1H2.

What are the key properties of tert-butyl N-[2-[4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethyl]carbamate;ethane;formaldehyde;N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine?

tert-butyl N-[2-[4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethyl]carbamate;ethane;formaldehyde;N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 791.92 g/mol, XLogP of 7.43, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]ethyl]carbamate;ethane;formaldehyde;N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 145433658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).