(3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide

C31H25F4N3O — CID 98443722

About (3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide

(3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 98443722) has the molecular formula C31H25F4N3O and a molecular weight of 531.55 g/mol. Its IUPAC name is (3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

• Compound Name: (3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide
• PubChem CID: 98443722
• Molecular Formula: C31H25F4N3O
• Molecular Weight: 531.55 g/mol
• Exact Mass: 531.19
• IUPAC Name: (3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide
• SMILES: O=C(C[C@@H](c1ccc(C(F)(F)F)cc1)c1cn(Cc2ccc(F)cc2)c2ccccc12)NCc1ccncc1
• InChI: InChI=1S/C31H25F4N3O/c32-25-11-5-22(6-12-25)19-38-20-28(26-3-1-2-4-29(26)38)27(23-7-9-24(10-8-23)31(33,34)35)17-30(39)37-18-21-13-15-36-16-14-21/h1-16,20,27H,17-19H2,(H,37,39)/t27-/m0/s1
• InChIKey: TUGSRWPARRQHRV-MHZLTWQESA-N
• XLogP: 7.08
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.55
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide?

The IUPAC name of (3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide (CID 98443722) is (3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide.

What is the SMILES notation for (3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide?

The canonical SMILES for (3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide is O=C(C[C@@H](c1ccc(C(F)(F)F)cc1)c1cn(Cc2ccc(F)cc2)c2ccccc12)NCc1ccncc1.

What is the InChIKey of (3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide?

The InChIKey is TUGSRWPARRQHRV-MHZLTWQESA-N. The full InChI is InChI=1S/C31H25F4N3O/c32-25-11-5-22(6-12-25)19-38-20-28(26-3-1-2-4-29(26)38)27(23-7-9-24(10-8-23)31(33,34)35)17-30(39)37-18-21-13-15-36-16-14-21/h1-16,20,27H,17-19H2,(H,37,39)/t27-/m0/s1.

What are the key properties of (3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide?

(3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 531.55 g/mol, XLogP of 7.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 98443722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).