1-[(3aS,6aS)-5-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2-methoxy-4-pyridinyl)propan-1-one

C29H28F3N3O4 — CID 171683641

IUPAC1-[(3aS,6aS)-5-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2-methoxy-4-pyridinyl)propan-1-one
SMILESCOc1cc(CCC(=O)N2CC[C@H]3CN(C(=O)c4ccc(Oc5ccc(C(F)(F)F)cc5)cc4)C[C@H]32)ccn1
InChIInChI=1S/C29H28F3N3O4/c1-38-26-16-19(12-14-33-26)2-11-27(36)35-15-13-21-17-34(18-25(21)35)28(37)20-3-7-23(8-4-20)39-24-9-5-22(6-10-24)29(30,31)32/h3-10,12,14,16,21,25H,2,11,13,15,17-18H2,1H3/t21-,25+/m0/s1
InChIKeyVJBDXZCDZDUYBU-SQJMNOBHSA-N
MW539.55 g/mol
LogP5.21
Rot. Bonds7

About 1-[(3aS,6aS)-5-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2-methoxy-4-pyridinyl)propan-1-one

1-[(3aS,6aS)-5-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2-methoxy-4-pyridinyl)propan-1-one (PubChem CID 171683641) has the molecular formula C29H28F3N3O4 and a molecular weight of 539.55 g/mol. Its IUPAC name is 1-[(3aS,6aS)-5-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2-methoxy-4-pyridinyl)propan-1-one.

Molecular Properties

Compound Name1-[(3aS,6aS)-5-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2-methoxy-4-pyridinyl)propan-1-one
PubChem CID171683641
Molecular FormulaC29H28F3N3O4
Molecular Weight539.55 g/mol
Exact Mass539.20
IUPAC Name1-[(3aS,6aS)-5-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2-methoxy-4-pyridinyl)propan-1-one
SMILESCOc1cc(CCC(=O)N2CC[C@H]3CN(C(=O)c4ccc(Oc5ccc(C(F)(F)F)cc5)cc4)C[C@H]32)ccn1
InChIInChI=1S/C29H28F3N3O4/c1-38-26-16-19(12-14-33-26)2-11-27(36)35-15-13-21-17-34(18-25(21)35)28(37)20-3-7-23(8-4-20)39-24-9-5-22(6-10-24)29(30,31)32/h3-10,12,14,16,21,25H,2,11,13,15,17-18H2,1H3/t21-,25+/m0/s1
InChIKeyVJBDXZCDZDUYBU-SQJMNOBHSA-N
XLogP5.21
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.55
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-5-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2-methoxy-4-pyridinyl)propan-1-one?
The IUPAC name of 1-[(3aS,6aS)-5-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2-methoxy-4-pyridinyl)propan-1-one (CID 171683641) is 1-[(3aS,6aS)-5-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2-methoxy-4-pyridinyl)propan-1-one.
What is the SMILES notation for 1-[(3aS,6aS)-5-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2-methoxy-4-pyridinyl)propan-1-one?
The canonical SMILES for 1-[(3aS,6aS)-5-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2-methoxy-4-pyridinyl)propan-1-one is COc1cc(CCC(=O)N2CC[C@H]3CN(C(=O)c4ccc(Oc5ccc(C(F)(F)F)cc5)cc4)C[C@H]32)ccn1.
What is the InChIKey of 1-[(3aS,6aS)-5-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2-methoxy-4-pyridinyl)propan-1-one?
The InChIKey is VJBDXZCDZDUYBU-SQJMNOBHSA-N. The full InChI is InChI=1S/C29H28F3N3O4/c1-38-26-16-19(12-14-33-26)2-11-27(36)35-15-13-21-17-34(18-25(21)35)28(37)20-3-7-23(8-4-20)39-24-9-5-22(6-10-24)29(30,31)32/h3-10,12,14,16,21,25H,2,11,13,15,17-18H2,1H3/t21-,25+/m0/s1.
What are the key properties of 1-[(3aS,6aS)-5-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2-methoxy-4-pyridinyl)propan-1-one?
1-[(3aS,6aS)-5-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2-methoxy-4-pyridinyl)propan-1-one has a molecular weight of 539.55 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-5-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2-methoxy-4-pyridinyl)propan-1-one is sourced from PubChem (CID 171683641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).