N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-(trifluoromethyl)benzamide

C30H26ClF4N3O2 — CID 69149505

About N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-(trifluoromethyl)benzamide

N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-(trifluoromethyl)benzamide (PubChem CID 69149505) has the molecular formula C30H26ClF4N3O2 and a molecular weight of 572.00 g/mol. Its IUPAC name is N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 69149505
• Molecular Formula: C30H26ClF4N3O2
• Molecular Weight: 572.00 g/mol
• Exact Mass: 571.16
• IUPAC Name: N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-(trifluoromethyl)benzamide
• SMILES: O=C(N[C@@H](CCN1CC2=CN(C(=O)c3c(F)cccc3Cl)CC2C1)c1ccccc1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C30H26ClF4N3O2/c31-24-10-5-11-25(32)27(24)29(40)38-17-21-15-37(16-22(21)18-38)13-12-26(19-6-2-1-3-7-19)36-28(39)20-8-4-9-23(14-20)30(33,34)35/h1-11,14,17,22,26H,12-13,15-16,18H2,(H,36,39)/t22?,26-/m0/s1
• InChIKey: LSTPQNKGSBENAX-XGCAABAXSA-N
• XLogP: 6.33
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.00
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-(trifluoromethyl)benzamide (CID 69149505) is N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-(trifluoromethyl)benzamide is O=C(N[C@@H](CCN1CC2=CN(C(=O)c3c(F)cccc3Cl)CC2C1)c1ccccc1)c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-(trifluoromethyl)benzamide?

The InChIKey is LSTPQNKGSBENAX-XGCAABAXSA-N. The full InChI is InChI=1S/C30H26ClF4N3O2/c31-24-10-5-11-25(32)27(24)29(40)38-17-21-15-37(16-22(21)18-38)13-12-26(19-6-2-1-3-7-19)36-28(39)20-8-4-9-23(14-20)30(33,34)35/h1-11,14,17,22,26H,12-13,15-16,18H2,(H,36,39)/t22?,26-/m0/s1.

What are the key properties of N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-(trifluoromethyl)benzamide?

N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-(trifluoromethyl)benzamide has a molecular weight of 572.00 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 69149505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).