3-benzoyl-5-methyl-1-[3-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione

C27H26F3N3O3 — CID 71161127

IUPAC3-benzoyl-5-methyl-1-[3-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione
SMILESCc1cn(CCCN2CC3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)c(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C27H26F3N3O3/c1-18-15-32(25(36)33(23(18)34)24(35)19-6-3-2-4-7-19)13-5-12-31-16-22-14-26(22,17-31)20-8-10-21(11-9-20)27(28,29)30/h2-4,6-11,15,22H,5,12-14,16-17H2,1H3/t22?,26-/m1/s1
InChIKeyUSEZUVBDQCTQCV-ZWAGFTRDSA-N
MW497.52 g/mol
LogP3.69
Rot. Bonds6

About 3-benzoyl-5-methyl-1-[3-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione

3-benzoyl-5-methyl-1-[3-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione (PubChem CID 71161127) has the molecular formula C27H26F3N3O3 and a molecular weight of 497.52 g/mol. Its IUPAC name is 3-benzoyl-5-methyl-1-[3-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzoyl-5-methyl-1-[3-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione
PubChem CID71161127
Molecular FormulaC27H26F3N3O3
Molecular Weight497.52 g/mol
Exact Mass497.19
IUPAC Name3-benzoyl-5-methyl-1-[3-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione
SMILESCc1cn(CCCN2CC3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)c(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C27H26F3N3O3/c1-18-15-32(25(36)33(23(18)34)24(35)19-6-3-2-4-7-19)13-5-12-31-16-22-14-26(22,17-31)20-8-10-21(11-9-20)27(28,29)30/h2-4,6-11,15,22H,5,12-14,16-17H2,1H3/t22?,26-/m1/s1
InChIKeyUSEZUVBDQCTQCV-ZWAGFTRDSA-N
XLogP3.69
TPSA64.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.52
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-5-methyl-1-[3-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione?
The IUPAC name of 3-benzoyl-5-methyl-1-[3-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione (CID 71161127) is 3-benzoyl-5-methyl-1-[3-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-benzoyl-5-methyl-1-[3-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione?
The canonical SMILES for 3-benzoyl-5-methyl-1-[3-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione is Cc1cn(CCCN2CC3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)c(=O)n(C(=O)c2ccccc2)c1=O.
What is the InChIKey of 3-benzoyl-5-methyl-1-[3-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione?
The InChIKey is USEZUVBDQCTQCV-ZWAGFTRDSA-N. The full InChI is InChI=1S/C27H26F3N3O3/c1-18-15-32(25(36)33(23(18)34)24(35)19-6-3-2-4-7-19)13-5-12-31-16-22-14-26(22,17-31)20-8-10-21(11-9-20)27(28,29)30/h2-4,6-11,15,22H,5,12-14,16-17H2,1H3/t22?,26-/m1/s1.
What are the key properties of 3-benzoyl-5-methyl-1-[3-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione?
3-benzoyl-5-methyl-1-[3-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione has a molecular weight of 497.52 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-5-methyl-1-[3-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione is sourced from PubChem (CID 71161127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).