(3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine

C31H35F3N2O3 — CID 166635779

About (3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine

(3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 166635779) has the molecular formula C31H35F3N2O3 and a molecular weight of 540.63 g/mol. Its IUPAC name is (3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: (3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 166635779
• Molecular Formula: C31H35F3N2O3
• Molecular Weight: 540.63 g/mol
• Exact Mass: 540.26
• IUPAC Name: (3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine
• SMILES: COc1ccc(C[C@H]2COc3ccc(C(F)(F)F)cc3N2Cc2ccc(OCCN3CCCCC3)cc2)cc1
• InChI: InChI=1S/C31H35F3N2O3/c1-37-27-10-5-23(6-11-27)19-26-22-39-30-14-9-25(31(32,33)34)20-29(30)36(26)21-24-7-12-28(13-8-24)38-18-17-35-15-3-2-4-16-35/h5-14,20,26H,2-4,15-19,21-22H2,1H3/t26-/m0/s1
• InChIKey: SHKASAFRZUCVRW-SANMLTNESA-N
• XLogP: 6.59
• TPSA: 34.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.63
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of (3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine (CID 166635779) is (3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine.

What is the SMILES notation for (3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for (3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine is COc1ccc(C[C@H]2COc3ccc(C(F)(F)F)cc3N2Cc2ccc(OCCN3CCCCC3)cc2)cc1.

What is the InChIKey of (3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine?

The InChIKey is SHKASAFRZUCVRW-SANMLTNESA-N. The full InChI is InChI=1S/C31H35F3N2O3/c1-37-27-10-5-23(6-11-27)19-26-22-39-30-14-9-25(31(32,33)34)20-29(30)36(26)21-24-7-12-28(13-8-24)38-18-17-35-15-3-2-4-16-35/h5-14,20,26H,2-4,15-19,21-22H2,1H3/t26-/m0/s1.

What are the key properties of (3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine?

(3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 540.63 g/mol, XLogP of 6.59, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 166635779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).