N-[(3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]-2-(dimethylamino)acetamide

C19H26F2N6O — CID 91921022

IUPACN-[(3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]-2-(dimethylamino)acetamide
SMILESCc1nc([C@H]2CCN(Cc3ccc(F)cc3F)C[C@H]2NC(=O)CN(C)C)n[nH]1
InChIInChI=1S/C19H26F2N6O/c1-12-22-19(25-24-12)15-6-7-27(9-13-4-5-14(20)8-16(13)21)10-17(15)23-18(28)11-26(2)3/h4-5,8,15,17H,6-7,9-11H2,1-3H3,(H,23,28)(H,22,24,25)/t15-,17+/m0/s1
InChIKeyUQQAGBXBBXSRCK-DOTOQJQBSA-N
MW392.45 g/mol
LogP1.43
Rot. Bonds6

About N-[(3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]-2-(dimethylamino)acetamide

N-[(3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]-2-(dimethylamino)acetamide (PubChem CID 91921022) has the molecular formula C19H26F2N6O and a molecular weight of 392.45 g/mol. Its IUPAC name is N-[(3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[(3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]-2-(dimethylamino)acetamide
PubChem CID91921022
Molecular FormulaC19H26F2N6O
Molecular Weight392.45 g/mol
Exact Mass392.21
IUPAC NameN-[(3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]-2-(dimethylamino)acetamide
SMILESCc1nc([C@H]2CCN(Cc3ccc(F)cc3F)C[C@H]2NC(=O)CN(C)C)n[nH]1
InChIInChI=1S/C19H26F2N6O/c1-12-22-19(25-24-12)15-6-7-27(9-13-4-5-14(20)8-16(13)21)10-17(15)23-18(28)11-26(2)3/h4-5,8,15,17H,6-7,9-11H2,1-3H3,(H,23,28)(H,22,24,25)/t15-,17+/m0/s1
InChIKeyUQQAGBXBBXSRCK-DOTOQJQBSA-N
XLogP1.43
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]-2-(dimethylamino)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[(3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]-2-(dimethylamino)acetamide (CID 91921022) is N-[(3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[(3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[(3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]-2-(dimethylamino)acetamide is Cc1nc([C@H]2CCN(Cc3ccc(F)cc3F)C[C@H]2NC(=O)CN(C)C)n[nH]1.
What is the InChIKey of N-[(3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]-2-(dimethylamino)acetamide?
The InChIKey is UQQAGBXBBXSRCK-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H26F2N6O/c1-12-22-19(25-24-12)15-6-7-27(9-13-4-5-14(20)8-16(13)21)10-17(15)23-18(28)11-26(2)3/h4-5,8,15,17H,6-7,9-11H2,1-3H3,(H,23,28)(H,22,24,25)/t15-,17+/m0/s1.
What are the key properties of N-[(3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]-2-(dimethylamino)acetamide?
N-[(3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]-2-(dimethylamino)acetamide has a molecular weight of 392.45 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 91921022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).