[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-[3-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]methanone

C24H25F3N4O2 — CID 72945550

IUPAC[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-[3-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCC(NCc3cccc(C(F)(F)F)c3)C2)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H25F3N4O2/c1-16-13-31(15-29-16)21-7-6-18(11-22(21)33-2)23(32)30-9-8-20(14-30)28-12-17-4-3-5-19(10-17)24(25,26)27/h3-7,10-11,13,15,20,28H,8-9,12,14H2,1-2H3
InChIKeyBURBYAJBRVANTF-UHFFFAOYSA-N
MW458.48 g/mol
LogP4.21
Rot. Bonds6

About [3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-[3-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]methanone

[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-[3-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]methanone (PubChem CID 72945550) has the molecular formula C24H25F3N4O2 and a molecular weight of 458.48 g/mol. Its IUPAC name is [3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-[3-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-[3-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]methanone
PubChem CID72945550
Molecular FormulaC24H25F3N4O2
Molecular Weight458.48 g/mol
Exact Mass458.19
IUPAC Name[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-[3-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCC(NCc3cccc(C(F)(F)F)c3)C2)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H25F3N4O2/c1-16-13-31(15-29-16)21-7-6-18(11-22(21)33-2)23(32)30-9-8-20(14-30)28-12-17-4-3-5-19(10-17)24(25,26)27/h3-7,10-11,13,15,20,28H,8-9,12,14H2,1-2H3
InChIKeyBURBYAJBRVANTF-UHFFFAOYSA-N
XLogP4.21
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-[3-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]methanone?
The IUPAC name of [3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-[3-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]methanone (CID 72945550) is [3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-[3-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-[3-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-[3-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]methanone is COc1cc(C(=O)N2CCC(NCc3cccc(C(F)(F)F)c3)C2)ccc1-n1cnc(C)c1.
What is the InChIKey of [3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-[3-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]methanone?
The InChIKey is BURBYAJBRVANTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O2/c1-16-13-31(15-29-16)21-7-6-18(11-22(21)33-2)23(32)30-9-8-20(14-30)28-12-17-4-3-5-19(10-17)24(25,26)27/h3-7,10-11,13,15,20,28H,8-9,12,14H2,1-2H3.
What are the key properties of [3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-[3-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]methanone?
[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-[3-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]methanone has a molecular weight of 458.48 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-[3-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 72945550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).