(2S)-N-benzyl-N-[2-(dimethylamino)ethyl]-3,3-dimethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanamide

C25H33F3N4O3 — CID 58715038

IUPAC(2S)-N-benzyl-N-[2-(dimethylamino)ethyl]-3,3-dimethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanamide
SMILESCN(C)CCN(Cc1ccccc1)C(=O)[C@@H](NC(=O)Nc1ccc(OC(F)(F)F)cc1)C(C)(C)C
InChIInChI=1S/C25H33F3N4O3/c1-24(2,3)21(22(33)32(16-15-31(4)5)17-18-9-7-6-8-10-18)30-23(34)29-19-11-13-20(14-12-19)35-25(26,27)28/h6-14,21H,15-17H2,1-5H3,(H2,29,30,34)/t21-/m1/s1
InChIKeyTVULLYYGPZTEGE-OAQYLSRUSA-N
MW494.56 g/mol
LogP4.71
Rot. Bonds9

About (2S)-N-benzyl-N-[2-(dimethylamino)ethyl]-3,3-dimethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanamide

(2S)-N-benzyl-N-[2-(dimethylamino)ethyl]-3,3-dimethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanamide (PubChem CID 58715038) has the molecular formula C25H33F3N4O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is (2S)-N-benzyl-N-[2-(dimethylamino)ethyl]-3,3-dimethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-N-[2-(dimethylamino)ethyl]-3,3-dimethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanamide
PubChem CID58715038
Molecular FormulaC25H33F3N4O3
Molecular Weight494.56 g/mol
Exact Mass494.25
IUPAC Name(2S)-N-benzyl-N-[2-(dimethylamino)ethyl]-3,3-dimethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanamide
SMILESCN(C)CCN(Cc1ccccc1)C(=O)[C@@H](NC(=O)Nc1ccc(OC(F)(F)F)cc1)C(C)(C)C
InChIInChI=1S/C25H33F3N4O3/c1-24(2,3)21(22(33)32(16-15-31(4)5)17-18-9-7-6-8-10-18)30-23(34)29-19-11-13-20(14-12-19)35-25(26,27)28/h6-14,21H,15-17H2,1-5H3,(H2,29,30,34)/t21-/m1/s1
InChIKeyTVULLYYGPZTEGE-OAQYLSRUSA-N
XLogP4.71
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-N-[2-(dimethylamino)ethyl]-3,3-dimethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanamide?
The IUPAC name of (2S)-N-benzyl-N-[2-(dimethylamino)ethyl]-3,3-dimethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanamide (CID 58715038) is (2S)-N-benzyl-N-[2-(dimethylamino)ethyl]-3,3-dimethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanamide.
What is the SMILES notation for (2S)-N-benzyl-N-[2-(dimethylamino)ethyl]-3,3-dimethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanamide?
The canonical SMILES for (2S)-N-benzyl-N-[2-(dimethylamino)ethyl]-3,3-dimethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanamide is CN(C)CCN(Cc1ccccc1)C(=O)[C@@H](NC(=O)Nc1ccc(OC(F)(F)F)cc1)C(C)(C)C.
What is the InChIKey of (2S)-N-benzyl-N-[2-(dimethylamino)ethyl]-3,3-dimethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanamide?
The InChIKey is TVULLYYGPZTEGE-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H33F3N4O3/c1-24(2,3)21(22(33)32(16-15-31(4)5)17-18-9-7-6-8-10-18)30-23(34)29-19-11-13-20(14-12-19)35-25(26,27)28/h6-14,21H,15-17H2,1-5H3,(H2,29,30,34)/t21-/m1/s1.
What are the key properties of (2S)-N-benzyl-N-[2-(dimethylamino)ethyl]-3,3-dimethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanamide?
(2S)-N-benzyl-N-[2-(dimethylamino)ethyl]-3,3-dimethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanamide has a molecular weight of 494.56 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-N-[2-(dimethylamino)ethyl]-3,3-dimethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanamide is sourced from PubChem (CID 58715038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).