[(1S,5R)-3-[4-(1-methylpyrazol-4-yl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone

C27H33F3N4O — CID 123770615

IUPAC[(1S,5R)-3-[4-(1-methylpyrazol-4-yl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
SMILESCn1cc(C2CCC(N3C[C@@H]4C(C(=O)N5CCC(c6cccc(C(F)(F)F)c6)C5)[C@@H]4C3)CC2)cn1
InChIInChI=1S/C27H33F3N4O/c1-32-13-20(12-31-32)17-5-7-22(8-6-17)34-15-23-24(16-34)25(23)26(35)33-10-9-19(14-33)18-3-2-4-21(11-18)27(28,29)30/h2-4,11-13,17,19,22-25H,5-10,14-16H2,1H3/t17?,19?,22?,23-,24+,25?
InChIKeyGKCKBBGYHGONSA-CXYHSSPTSA-N
MW486.58 g/mol
LogP4.66
Rot. Bonds4

About [(1S,5R)-3-[4-(1-methylpyrazol-4-yl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone

[(1S,5R)-3-[4-(1-methylpyrazol-4-yl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone (PubChem CID 123770615) has the molecular formula C27H33F3N4O and a molecular weight of 486.58 g/mol. Its IUPAC name is [(1S,5R)-3-[4-(1-methylpyrazol-4-yl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,5R)-3-[4-(1-methylpyrazol-4-yl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
PubChem CID123770615
Molecular FormulaC27H33F3N4O
Molecular Weight486.58 g/mol
Exact Mass486.26
IUPAC Name[(1S,5R)-3-[4-(1-methylpyrazol-4-yl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
SMILESCn1cc(C2CCC(N3C[C@@H]4C(C(=O)N5CCC(c6cccc(C(F)(F)F)c6)C5)[C@@H]4C3)CC2)cn1
InChIInChI=1S/C27H33F3N4O/c1-32-13-20(12-31-32)17-5-7-22(8-6-17)34-15-23-24(16-34)25(23)26(35)33-10-9-19(14-33)18-3-2-4-21(11-18)27(28,29)30/h2-4,11-13,17,19,22-25H,5-10,14-16H2,1H3/t17?,19?,22?,23-,24+,25?
InChIKeyGKCKBBGYHGONSA-CXYHSSPTSA-N
XLogP4.66
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,5R)-3-[4-(1-methylpyrazol-4-yl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-[4-(1-methylpyrazol-4-yl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [(1S,5R)-3-[4-(1-methylpyrazol-4-yl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone (CID 123770615) is [(1S,5R)-3-[4-(1-methylpyrazol-4-yl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [(1S,5R)-3-[4-(1-methylpyrazol-4-yl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [(1S,5R)-3-[4-(1-methylpyrazol-4-yl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone is Cn1cc(C2CCC(N3C[C@@H]4C(C(=O)N5CCC(c6cccc(C(F)(F)F)c6)C5)[C@@H]4C3)CC2)cn1.
What is the InChIKey of [(1S,5R)-3-[4-(1-methylpyrazol-4-yl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The InChIKey is GKCKBBGYHGONSA-CXYHSSPTSA-N. The full InChI is InChI=1S/C27H33F3N4O/c1-32-13-20(12-31-32)17-5-7-22(8-6-17)34-15-23-24(16-34)25(23)26(35)33-10-9-19(14-33)18-3-2-4-21(11-18)27(28,29)30/h2-4,11-13,17,19,22-25H,5-10,14-16H2,1H3/t17?,19?,22?,23-,24+,25?.
What are the key properties of [(1S,5R)-3-[4-(1-methylpyrazol-4-yl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
[(1S,5R)-3-[4-(1-methylpyrazol-4-yl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone has a molecular weight of 486.58 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-[4-(1-methylpyrazol-4-yl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 123770615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).