3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-[(4-tert-butylphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine

C38H39F6NO3 — CID 20803955

About 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-[(4-tert-butylphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine

3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-[(4-tert-butylphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine (PubChem CID 20803955) has the molecular formula C38H39F6NO3 and a molecular weight of 671.72 g/mol. Its IUPAC name is 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-[(4-tert-butylphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine.

Molecular Properties

• Compound Name: 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-[(4-tert-butylphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine
• PubChem CID: 20803955
• Molecular Formula: C38H39F6NO3
• Molecular Weight: 671.72 g/mol
• Exact Mass: 671.28
• IUPAC Name: 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-[(4-tert-butylphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine
• SMILES: CC(C)(C)c1ccc(CNc2ccc3c(c2)C(OCc2ccccc2)C(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)(C)O3)cc1
• InChI: InChI=1S/C38H39F6NO3/c1-35(2,3)27-13-11-24(12-14-27)21-45-30-15-16-32-31(20-30)33(46-22-25-9-7-6-8-10-25)34(36(4,5)48-32)47-23-26-17-28(37(39,40)41)19-29(18-26)38(42,43)44/h6-20,33-34,45H,21-23H2,1-5H3
• InChIKey: HDZZDYURGXUSQU-UHFFFAOYSA-N
• XLogP: 10.65
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.72
LogP ≤ 5	10.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-[(4-tert-butylphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine?

The IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-[(4-tert-butylphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine (CID 20803955) is 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-[(4-tert-butylphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine.

What is the SMILES notation for 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-[(4-tert-butylphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine?

The canonical SMILES for 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-[(4-tert-butylphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine is CC(C)(C)c1ccc(CNc2ccc3c(c2)C(OCc2ccccc2)C(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)(C)O3)cc1.

What is the InChIKey of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-[(4-tert-butylphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine?

The InChIKey is HDZZDYURGXUSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39F6NO3/c1-35(2,3)27-13-11-24(12-14-27)21-45-30-15-16-32-31(20-30)33(46-22-25-9-7-6-8-10-25)34(36(4,5)48-32)47-23-26-17-28(37(39,40)41)19-29(18-26)38(42,43)44/h6-20,33-34,45H,21-23H2,1-5H3.

What are the key properties of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-[(4-tert-butylphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine?

3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-[(4-tert-butylphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine has a molecular weight of 671.72 g/mol, XLogP of 10.65, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-[(4-tert-butylphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 20803955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).