[4-[1-hydroxy-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone

C28H29F3N2O2 — CID 134080726

IUPAC[4-[1-hydroxy-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
SMILESCC(C)(C)C(O)(c1ccc(C(=O)N2CCC(c3cccnc3)C2)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H29F3N2O2/c1-26(2,3)27(35,23-10-12-24(13-11-23)28(29,30)31)22-8-6-19(7-9-22)25(34)33-16-14-21(18-33)20-5-4-15-32-17-20/h4-13,15,17,21,35H,14,16,18H2,1-3H3
InChIKeyWYVORUIIIJKHEM-UHFFFAOYSA-N
MW482.55 g/mol
LogP6.01
Rot. Bonds4

About [4-[1-hydroxy-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone

[4-[1-hydroxy-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone (PubChem CID 134080726) has the molecular formula C28H29F3N2O2 and a molecular weight of 482.55 g/mol. Its IUPAC name is [4-[1-hydroxy-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[1-hydroxy-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
PubChem CID134080726
Molecular FormulaC28H29F3N2O2
Molecular Weight482.55 g/mol
Exact Mass482.22
IUPAC Name[4-[1-hydroxy-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
SMILESCC(C)(C)C(O)(c1ccc(C(=O)N2CCC(c3cccnc3)C2)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H29F3N2O2/c1-26(2,3)27(35,23-10-12-24(13-11-23)28(29,30)31)22-8-6-19(7-9-22)25(34)33-16-14-21(18-33)20-5-4-15-32-17-20/h4-13,15,17,21,35H,14,16,18H2,1-3H3
InChIKeyWYVORUIIIJKHEM-UHFFFAOYSA-N
XLogP6.01
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.55
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[1-hydroxy-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone?
The IUPAC name of [4-[1-hydroxy-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone (CID 134080726) is [4-[1-hydroxy-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [4-[1-hydroxy-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for [4-[1-hydroxy-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone is CC(C)(C)C(O)(c1ccc(C(=O)N2CCC(c3cccnc3)C2)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-[1-hydroxy-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone?
The InChIKey is WYVORUIIIJKHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N2O2/c1-26(2,3)27(35,23-10-12-24(13-11-23)28(29,30)31)22-8-6-19(7-9-22)25(34)33-16-14-21(18-33)20-5-4-15-32-17-20/h4-13,15,17,21,35H,14,16,18H2,1-3H3.
What are the key properties of [4-[1-hydroxy-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone?
[4-[1-hydroxy-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone has a molecular weight of 482.55 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-hydroxy-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 134080726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).