N-[(4-methylphenyl)methyl]-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide

C27H29F3N4O2S — CID 142419321

About N-[(4-methylphenyl)methyl]-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide

N-[(4-methylphenyl)methyl]-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide (PubChem CID 142419321) has the molecular formula C27H29F3N4O2S and a molecular weight of 530.62 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4-methylphenyl)methyl]-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
• PubChem CID: 142419321
• Molecular Formula: C27H29F3N4O2S
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.20
• IUPAC Name: N-[(4-methylphenyl)methyl]-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
• SMILES: Cc1ccc(CNC(=O)c2cc3c(s2)C2(CCN(C(C)c4cnc(C(F)(F)F)nc4)CC2)OCC3)cc1
• InChI: InChI=1S/C27H29F3N4O2S/c1-17-3-5-19(6-4-17)14-31-24(35)22-13-20-7-12-36-26(23(20)37-22)8-10-34(11-9-26)18(2)21-15-32-25(33-16-21)27(28,29)30/h3-6,13,15-16,18H,7-12,14H2,1-2H3,(H,31,35)
• InChIKey: LQWGOHKMZGHTDP-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?

The IUPAC name of N-[(4-methylphenyl)methyl]-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide (CID 142419321) is N-[(4-methylphenyl)methyl]-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide.

What is the SMILES notation for N-[(4-methylphenyl)methyl]-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?

The canonical SMILES for N-[(4-methylphenyl)methyl]-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide is Cc1ccc(CNC(=O)c2cc3c(s2)C2(CCN(C(C)c4cnc(C(F)(F)F)nc4)CC2)OCC3)cc1.

What is the InChIKey of N-[(4-methylphenyl)methyl]-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?

The InChIKey is LQWGOHKMZGHTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O2S/c1-17-3-5-19(6-4-17)14-31-24(35)22-13-20-7-12-36-26(23(20)37-22)8-10-34(11-9-26)18(2)21-15-32-25(33-16-21)27(28,29)30/h3-6,13,15-16,18H,7-12,14H2,1-2H3,(H,31,35).

What are the key properties of N-[(4-methylphenyl)methyl]-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?

N-[(4-methylphenyl)methyl]-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide has a molecular weight of 530.62 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-methylphenyl)methyl]-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide is sourced from PubChem (CID 142419321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).