(2S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide

C13H21F3N4O — CID 126822699

IUPAC(2S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide
SMILESCc1c(CNC(=O)[C@@H](NCC(F)(F)F)C(C)C)cnn1C
InChIInChI=1S/C13H21F3N4O/c1-8(2)11(18-7-13(14,15)16)12(21)17-5-10-6-19-20(4)9(10)3/h6,8,11,18H,5,7H2,1-4H3,(H,17,21)/t11-/m0/s1
InChIKeyRMQWHDXFQGODOB-NSHDSACASA-N
MW306.33 g/mol
LogP1.52
Rot. Bonds6

About (2S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide

(2S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide (PubChem CID 126822699) has the molecular formula C13H21F3N4O and a molecular weight of 306.33 g/mol. Its IUPAC name is (2S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide.

Molecular Properties

Compound Name(2S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide
PubChem CID126822699
Molecular FormulaC13H21F3N4O
Molecular Weight306.33 g/mol
Exact Mass306.17
IUPAC Name(2S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide
SMILESCc1c(CNC(=O)[C@@H](NCC(F)(F)F)C(C)C)cnn1C
InChIInChI=1S/C13H21F3N4O/c1-8(2)11(18-7-13(14,15)16)12(21)17-5-10-6-19-20(4)9(10)3/h6,8,11,18H,5,7H2,1-4H3,(H,17,21)/t11-/m0/s1
InChIKeyRMQWHDXFQGODOB-NSHDSACASA-N
XLogP1.52
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide?
The IUPAC name of (2S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide (CID 126822699) is (2S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide.
What is the SMILES notation for (2S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide?
The canonical SMILES for (2S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide is Cc1c(CNC(=O)[C@@H](NCC(F)(F)F)C(C)C)cnn1C.
What is the InChIKey of (2S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide?
The InChIKey is RMQWHDXFQGODOB-NSHDSACASA-N. The full InChI is InChI=1S/C13H21F3N4O/c1-8(2)11(18-7-13(14,15)16)12(21)17-5-10-6-19-20(4)9(10)3/h6,8,11,18H,5,7H2,1-4H3,(H,17,21)/t11-/m0/s1.
What are the key properties of (2S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide?
(2S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide has a molecular weight of 306.33 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide is sourced from PubChem (CID 126822699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).