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

C23H21F6N5O2 — CID 25253138

IUPAC1-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)cc1-n1ccc(C(F)(F)F)n1
InChIInChI=1S/C23H21F6N5O2/c24-22(25,26)15-4-2-14(3-5-15)21-10-16(21)11-32(13-21)7-1-8-33-12-17(19(35)30-20(33)36)34-9-6-18(31-34)23(27,28)29/h2-6,9,12,16H,1,7-8,10-11,13H2,(H,30,35,36)/t16-,21+/m0/s1
InChIKeyQKTNSYOTIAZXPT-HRAATJIYSA-N
MW513.44 g/mol
LogP3.42
Rot. Bonds6

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

1-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine-2,4-dione (PubChem CID 25253138) has the molecular formula C23H21F6N5O2 and a molecular weight of 513.44 g/mol. Its IUPAC name is 1-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine-2,4-dione
PubChem CID25253138
Molecular FormulaC23H21F6N5O2
Molecular Weight513.44 g/mol
Exact Mass513.16
IUPAC Name1-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)cc1-n1ccc(C(F)(F)F)n1
InChIInChI=1S/C23H21F6N5O2/c24-22(25,26)15-4-2-14(3-5-15)21-10-16(21)11-32(13-21)7-1-8-33-12-17(19(35)30-20(33)36)34-9-6-18(31-34)23(27,28)29/h2-6,9,12,16H,1,7-8,10-11,13H2,(H,30,35,36)/t16-,21+/m0/s1
InChIKeyQKTNSYOTIAZXPT-HRAATJIYSA-N
XLogP3.42
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine-2,4-dione (CID 25253138) is 1-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(CCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)cc1-n1ccc(C(F)(F)F)n1.
What is the InChIKey of 1-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine-2,4-dione?
The InChIKey is QKTNSYOTIAZXPT-HRAATJIYSA-N. The full InChI is InChI=1S/C23H21F6N5O2/c24-22(25,26)15-4-2-14(3-5-15)21-10-16(21)11-32(13-21)7-1-8-33-12-17(19(35)30-20(33)36)34-9-6-18(31-34)23(27,28)29/h2-6,9,12,16H,1,7-8,10-11,13H2,(H,30,35,36)/t16-,21+/m0/s1.
What are the key properties of 1-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine-2,4-dione?
1-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine-2,4-dione has a molecular weight of 513.44 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 25253138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).