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

C32H29ClF7N3O4 — CID 160544740

IUPACN-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@@H](CCN1CC2CN(C(=O)c3c(F)cccc3Cl)CC2C1)c1ccccc1)c1cccc(C(F)(F)F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H28ClF4N3O2.C2HF3O2/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;3-2(4,5)1(6)7/h1-11,14,21-22,26H,12-13,15-18H2,(H,36,39);(H,6,7)/t21?,22?,26-;/m0./s1
InChIKeyQXGUBOLXUAGZCK-CLNFISHMSA-N
MW688.04 g/mol
LogP6.70
Rot. Bonds7

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

N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 160544740) has the molecular formula C32H29ClF7N3O4 and a molecular weight of 688.04 g/mol. Its IUPAC name is N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID160544740
Molecular FormulaC32H29ClF7N3O4
Molecular Weight688.04 g/mol
Exact Mass687.17
IUPAC NameN-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@@H](CCN1CC2CN(C(=O)c3c(F)cccc3Cl)CC2C1)c1ccccc1)c1cccc(C(F)(F)F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H28ClF4N3O2.C2HF3O2/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;3-2(4,5)1(6)7/h1-11,14,21-22,26H,12-13,15-18H2,(H,36,39);(H,6,7)/t21?,22?,26-;/m0./s1
InChIKeyQXGUBOLXUAGZCK-CLNFISHMSA-N
XLogP6.70
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.04
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-methoxybenzamide
CID 69147495
N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-methylbenzamide
CID 69149143
N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]pyridine-4-carboxamide
CID 69147891
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
[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid;cycloheptane
CID 69149195
N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-methoxybenzamide
CID 69146804
N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-cyanobenzamide
CID 69148605
2-chloro-N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-fluorobenzamide
CID 69146772
N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-phenylacetamide
CID 69146086
4-[[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]amino]-4-oxobutanoic acid
CID 69148907
3-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-1,1-di(propan-2-yl)urea
CID 69148461
3-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-1,1-di(propan-2-yl)urea
CID 69148459

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid (CID 160544740) is N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid is O=C(N[C@@H](CCN1CC2CN(C(=O)c3c(F)cccc3Cl)CC2C1)c1ccccc1)c1cccc(C(F)(F)F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is QXGUBOLXUAGZCK-CLNFISHMSA-N. The full InChI is InChI=1S/C30H28ClF4N3O2.C2HF3O2/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;3-2(4,5)1(6)7/h1-11,14,21-22,26H,12-13,15-18H2,(H,36,39);(H,6,7)/t21?,22?,26-;/m0./s1.
What are the key properties of N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 688.04 g/mol, XLogP of 6.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160544740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).