3,3-dimethyl-N-[2-piperidin-1-yl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]butanamide

C25H32F3N3O — CID 154663739

IUPAC3,3-dimethyl-N-[2-piperidin-1-yl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]butanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)cc2)cc1N1CCCCC1
InChIInChI=1S/C25H32F3N3O/c1-24(2,3)16-23(32)30-21-12-11-20(15-22(21)31-13-5-4-6-14-31)29-17-18-7-9-19(10-8-18)25(26,27)28/h7-12,15,29H,4-6,13-14,16-17H2,1-3H3,(H,30,32)
InChIKeyFLULAUPMURHSSB-UHFFFAOYSA-N
MW447.55 g/mol
LogP6.68
Rot. Bonds6

About 3,3-dimethyl-N-[2-piperidin-1-yl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]butanamide

3,3-dimethyl-N-[2-piperidin-1-yl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]butanamide (PubChem CID 154663739) has the molecular formula C25H32F3N3O and a molecular weight of 447.55 g/mol. Its IUPAC name is 3,3-dimethyl-N-[2-piperidin-1-yl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[2-piperidin-1-yl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]butanamide
PubChem CID154663739
Molecular FormulaC25H32F3N3O
Molecular Weight447.55 g/mol
Exact Mass447.25
IUPAC Name3,3-dimethyl-N-[2-piperidin-1-yl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]butanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)cc2)cc1N1CCCCC1
InChIInChI=1S/C25H32F3N3O/c1-24(2,3)16-23(32)30-21-12-11-20(15-22(21)31-13-5-4-6-14-31)29-17-18-7-9-19(10-8-18)25(26,27)28/h7-12,15,29H,4-6,13-14,16-17H2,1-3H3,(H,30,32)
InChIKeyFLULAUPMURHSSB-UHFFFAOYSA-N
XLogP6.68
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.55
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[2-piperidin-1-yl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[2-piperidin-1-yl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]butanamide (CID 154663739) is 3,3-dimethyl-N-[2-piperidin-1-yl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[2-piperidin-1-yl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[2-piperidin-1-yl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]butanamide is CC(C)(C)CC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)cc2)cc1N1CCCCC1.
What is the InChIKey of 3,3-dimethyl-N-[2-piperidin-1-yl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]butanamide?
The InChIKey is FLULAUPMURHSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N3O/c1-24(2,3)16-23(32)30-21-12-11-20(15-22(21)31-13-5-4-6-14-31)29-17-18-7-9-19(10-8-18)25(26,27)28/h7-12,15,29H,4-6,13-14,16-17H2,1-3H3,(H,30,32).
What are the key properties of 3,3-dimethyl-N-[2-piperidin-1-yl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]butanamide?
3,3-dimethyl-N-[2-piperidin-1-yl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]butanamide has a molecular weight of 447.55 g/mol, XLogP of 6.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[2-piperidin-1-yl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]butanamide is sourced from PubChem (CID 154663739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).