4-[3-[(dimethylamino)methyl]phenyl]-1,1,1-trifluoro-4-methyl-2-(2H-quinolin-1-ylmethyl)pentan-2-ol

C25H31F3N2O — CID 141092171

IUPAC4-[3-[(dimethylamino)methyl]phenyl]-1,1,1-trifluoro-4-methyl-2-(2H-quinolin-1-ylmethyl)pentan-2-ol
SMILESCN(C)Cc1cccc(C(C)(C)CC(O)(CN2CC=Cc3ccccc32)C(F)(F)F)c1
InChIInChI=1S/C25H31F3N2O/c1-23(2,21-12-7-9-19(15-21)16-29(3)4)17-24(31,25(26,27)28)18-30-14-8-11-20-10-5-6-13-22(20)30/h5-13,15,31H,14,16-18H2,1-4H3
InChIKeyNXNHNLRUYHKJNQ-UHFFFAOYSA-N
MW432.53 g/mol
LogP5.24
Rot. Bonds7

About 4-[3-[(dimethylamino)methyl]phenyl]-1,1,1-trifluoro-4-methyl-2-(2H-quinolin-1-ylmethyl)pentan-2-ol

4-[3-[(dimethylamino)methyl]phenyl]-1,1,1-trifluoro-4-methyl-2-(2H-quinolin-1-ylmethyl)pentan-2-ol (PubChem CID 141092171) has the molecular formula C25H31F3N2O and a molecular weight of 432.53 g/mol. Its IUPAC name is 4-[3-[(dimethylamino)methyl]phenyl]-1,1,1-trifluoro-4-methyl-2-(2H-quinolin-1-ylmethyl)pentan-2-ol.

Molecular Properties

Compound Name4-[3-[(dimethylamino)methyl]phenyl]-1,1,1-trifluoro-4-methyl-2-(2H-quinolin-1-ylmethyl)pentan-2-ol
PubChem CID141092171
Molecular FormulaC25H31F3N2O
Molecular Weight432.53 g/mol
Exact Mass432.24
IUPAC Name4-[3-[(dimethylamino)methyl]phenyl]-1,1,1-trifluoro-4-methyl-2-(2H-quinolin-1-ylmethyl)pentan-2-ol
SMILESCN(C)Cc1cccc(C(C)(C)CC(O)(CN2CC=Cc3ccccc32)C(F)(F)F)c1
InChIInChI=1S/C25H31F3N2O/c1-23(2,21-12-7-9-19(15-21)16-29(3)4)17-24(31,25(26,27)28)18-30-14-8-11-20-10-5-6-13-22(20)30/h5-13,15,31H,14,16-18H2,1-4H3
InChIKeyNXNHNLRUYHKJNQ-UHFFFAOYSA-N
XLogP5.24
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.53
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(dimethylamino)methyl]phenyl]-1,1,1-trifluoro-4-methyl-2-(2H-quinolin-1-ylmethyl)pentan-2-ol?
The IUPAC name of 4-[3-[(dimethylamino)methyl]phenyl]-1,1,1-trifluoro-4-methyl-2-(2H-quinolin-1-ylmethyl)pentan-2-ol (CID 141092171) is 4-[3-[(dimethylamino)methyl]phenyl]-1,1,1-trifluoro-4-methyl-2-(2H-quinolin-1-ylmethyl)pentan-2-ol.
What is the SMILES notation for 4-[3-[(dimethylamino)methyl]phenyl]-1,1,1-trifluoro-4-methyl-2-(2H-quinolin-1-ylmethyl)pentan-2-ol?
The canonical SMILES for 4-[3-[(dimethylamino)methyl]phenyl]-1,1,1-trifluoro-4-methyl-2-(2H-quinolin-1-ylmethyl)pentan-2-ol is CN(C)Cc1cccc(C(C)(C)CC(O)(CN2CC=Cc3ccccc32)C(F)(F)F)c1.
What is the InChIKey of 4-[3-[(dimethylamino)methyl]phenyl]-1,1,1-trifluoro-4-methyl-2-(2H-quinolin-1-ylmethyl)pentan-2-ol?
The InChIKey is NXNHNLRUYHKJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N2O/c1-23(2,21-12-7-9-19(15-21)16-29(3)4)17-24(31,25(26,27)28)18-30-14-8-11-20-10-5-6-13-22(20)30/h5-13,15,31H,14,16-18H2,1-4H3.
What are the key properties of 4-[3-[(dimethylamino)methyl]phenyl]-1,1,1-trifluoro-4-methyl-2-(2H-quinolin-1-ylmethyl)pentan-2-ol?
4-[3-[(dimethylamino)methyl]phenyl]-1,1,1-trifluoro-4-methyl-2-(2H-quinolin-1-ylmethyl)pentan-2-ol has a molecular weight of 432.53 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(dimethylamino)methyl]phenyl]-1,1,1-trifluoro-4-methyl-2-(2H-quinolin-1-ylmethyl)pentan-2-ol is sourced from PubChem (CID 141092171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).