N-[4-[4-(1-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide

C40H41F3N2O2 — CID 44532834

About N-[4-[4-(1-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide

N-[4-[4-(1-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 44532834) has the molecular formula C40H41F3N2O2 and a molecular weight of 638.77 g/mol. Its IUPAC name is N-[4-[4-(1-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[4-(1-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 44532834
• Molecular Formula: C40H41F3N2O2
• Molecular Weight: 638.77 g/mol
• Exact Mass: 638.31
• IUPAC Name: N-[4-[4-(1-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
• SMILES: O=C(NCCCCN1CC=C(c2ccc3c(c2OCc2ccccc2)CCCC3)CC1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C40H41F3N2O2/c41-40(42,43)35-19-16-31(17-20-35)30-12-14-34(15-13-30)39(46)44-24-6-7-25-45-26-22-33(23-27-45)37-21-18-32-10-4-5-11-36(32)38(37)47-28-29-8-2-1-3-9-29/h1-3,8-9,12-22H,4-7,10-11,23-28H2,(H,44,46)
• InChIKey: JWFCASCGOAKGMM-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.77
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of N-[4-[4-(1-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide (CID 44532834) is N-[4-[4-(1-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for N-[4-[4-(1-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for N-[4-[4-(1-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide is O=C(NCCCCN1CC=C(c2ccc3c(c2OCc2ccccc2)CCCC3)CC1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.

What is the InChIKey of N-[4-[4-(1-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?

The InChIKey is JWFCASCGOAKGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41F3N2O2/c41-40(42,43)35-19-16-31(17-20-35)30-12-14-34(15-13-30)39(46)44-24-6-7-25-45-26-22-33(23-27-45)37-21-18-32-10-4-5-11-36(32)38(37)47-28-29-8-2-1-3-9-29/h1-3,8-9,12-22H,4-7,10-11,23-28H2,(H,44,46).

What are the key properties of N-[4-[4-(1-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?

N-[4-[4-(1-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 638.77 g/mol, XLogP of 9.13, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(1-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 44532834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).