(3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide

C35H31F3N2O4 — CID 98444619

About (3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide

(3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 98444619) has the molecular formula C35H31F3N2O4 and a molecular weight of 600.64 g/mol. Its IUPAC name is (3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

• Compound Name: (3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
• PubChem CID: 98444619
• Molecular Formula: C35H31F3N2O4
• Molecular Weight: 600.64 g/mol
• Exact Mass: 600.22
• IUPAC Name: (3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
• SMILES: COc1ccc(Cn2cc([C@@H](CC(=O)NC[C@@H]3COc4ccccc4O3)c3ccc(C(F)(F)F)cc3)c3ccccc32)cc1
• InChI: InChI=1S/C35H31F3N2O4/c1-42-26-16-10-23(11-17-26)20-40-21-30(28-6-2-3-7-31(28)40)29(24-12-14-25(15-13-24)35(36,37)38)18-34(41)39-19-27-22-43-32-8-4-5-9-33(32)44-27/h2-17,21,27,29H,18-20,22H2,1H3,(H,39,41)/t27-,29+/m1/s1
• InChIKey: ROXJPSSMYLTXSU-PXJZQJOASA-N
• XLogP: 7.20
• TPSA: 61.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.64
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide?

The IUPAC name of (3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide (CID 98444619) is (3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide.

What is the SMILES notation for (3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide?

The canonical SMILES for (3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide is COc1ccc(Cn2cc([C@@H](CC(=O)NC[C@@H]3COc4ccccc4O3)c3ccc(C(F)(F)F)cc3)c3ccccc32)cc1.

What is the InChIKey of (3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide?

The InChIKey is ROXJPSSMYLTXSU-PXJZQJOASA-N. The full InChI is InChI=1S/C35H31F3N2O4/c1-42-26-16-10-23(11-17-26)20-40-21-30(28-6-2-3-7-31(28)40)29(24-12-14-25(15-13-24)35(36,37)38)18-34(41)39-19-27-22-43-32-8-4-5-9-33(32)44-27/h2-17,21,27,29H,18-20,22H2,1H3,(H,39,41)/t27-,29+/m1/s1.

What are the key properties of (3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide?

(3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 600.64 g/mol, XLogP of 7.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 98444619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).