1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(2-tert-butylhexoxy)propan-1-one

C24H37F3N4O2 — CID 171100042

IUPAC1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(2-tert-butylhexoxy)propan-1-one
SMILESCCCCC(COCCC(=O)N1CC[C@@H]2[C@H]1CCN2c1ncc(C(F)(F)F)cn1)C(C)(C)C
InChIInChI=1S/C24H37F3N4O2/c1-5-6-7-17(23(2,3)4)16-33-13-10-21(32)30-11-8-20-19(30)9-12-31(20)22-28-14-18(15-29-22)24(25,26)27/h14-15,17,19-20H,5-13,16H2,1-4H3/t17?,19-,20-/m1/s1
InChIKeyNUYIDUXQNYAVRB-IPNZSQQUSA-N
MW470.58 g/mol
LogP4.93
Rot. Bonds9

About 1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(2-tert-butylhexoxy)propan-1-one

1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(2-tert-butylhexoxy)propan-1-one (PubChem CID 171100042) has the molecular formula C24H37F3N4O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(2-tert-butylhexoxy)propan-1-one.

Molecular Properties

Compound Name1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(2-tert-butylhexoxy)propan-1-one
PubChem CID171100042
Molecular FormulaC24H37F3N4O2
Molecular Weight470.58 g/mol
Exact Mass470.29
IUPAC Name1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(2-tert-butylhexoxy)propan-1-one
SMILESCCCCC(COCCC(=O)N1CC[C@@H]2[C@H]1CCN2c1ncc(C(F)(F)F)cn1)C(C)(C)C
InChIInChI=1S/C24H37F3N4O2/c1-5-6-7-17(23(2,3)4)16-33-13-10-21(32)30-11-8-20-19(30)9-12-31(20)22-28-14-18(15-29-22)24(25,26)27/h14-15,17,19-20H,5-13,16H2,1-4H3/t17?,19-,20-/m1/s1
InChIKeyNUYIDUXQNYAVRB-IPNZSQQUSA-N
XLogP4.93
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(2-tert-butylhexoxy)propan-1-one?
The IUPAC name of 1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(2-tert-butylhexoxy)propan-1-one (CID 171100042) is 1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(2-tert-butylhexoxy)propan-1-one.
What is the SMILES notation for 1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(2-tert-butylhexoxy)propan-1-one?
The canonical SMILES for 1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(2-tert-butylhexoxy)propan-1-one is CCCCC(COCCC(=O)N1CC[C@@H]2[C@H]1CCN2c1ncc(C(F)(F)F)cn1)C(C)(C)C.
What is the InChIKey of 1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(2-tert-butylhexoxy)propan-1-one?
The InChIKey is NUYIDUXQNYAVRB-IPNZSQQUSA-N. The full InChI is InChI=1S/C24H37F3N4O2/c1-5-6-7-17(23(2,3)4)16-33-13-10-21(32)30-11-8-20-19(30)9-12-31(20)22-28-14-18(15-29-22)24(25,26)27/h14-15,17,19-20H,5-13,16H2,1-4H3/t17?,19-,20-/m1/s1.
What are the key properties of 1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(2-tert-butylhexoxy)propan-1-one?
1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(2-tert-butylhexoxy)propan-1-one has a molecular weight of 470.58 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(2-tert-butylhexoxy)propan-1-one is sourced from PubChem (CID 171100042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).