N-[(2S)-2,5-diaminopentyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]acetamide

C15H22F3N3O — CID 158741850

IUPACN-[(2S)-2,5-diaminopentyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]acetamide
SMILESCc1cc(CC(=O)NC[C@@H](N)CCCN)cc(C(F)(F)F)c1
InChIInChI=1S/C15H22F3N3O/c1-10-5-11(7-12(6-10)15(16,17)18)8-14(22)21-9-13(20)3-2-4-19/h5-7,13H,2-4,8-9,19-20H2,1H3,(H,21,22)/t13-/m0/s1
InChIKeyMPRJSDXHXPQJQQ-ZDUSSCGKSA-N
MW317.36 g/mol
LogP1.74
Rot. Bonds7

About N-[(2S)-2,5-diaminopentyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]acetamide

N-[(2S)-2,5-diaminopentyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 158741850) has the molecular formula C15H22F3N3O and a molecular weight of 317.36 g/mol. Its IUPAC name is N-[(2S)-2,5-diaminopentyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[(2S)-2,5-diaminopentyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]acetamide
PubChem CID158741850
Molecular FormulaC15H22F3N3O
Molecular Weight317.36 g/mol
Exact Mass317.17
IUPAC NameN-[(2S)-2,5-diaminopentyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]acetamide
SMILESCc1cc(CC(=O)NC[C@@H](N)CCCN)cc(C(F)(F)F)c1
InChIInChI=1S/C15H22F3N3O/c1-10-5-11(7-12(6-10)15(16,17)18)8-14(22)21-9-13(20)3-2-4-19/h5-7,13H,2-4,8-9,19-20H2,1H3,(H,21,22)/t13-/m0/s1
InChIKeyMPRJSDXHXPQJQQ-ZDUSSCGKSA-N
XLogP1.74
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2,5-diaminopentyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[(2S)-2,5-diaminopentyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]acetamide (CID 158741850) is N-[(2S)-2,5-diaminopentyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[(2S)-2,5-diaminopentyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[(2S)-2,5-diaminopentyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]acetamide is Cc1cc(CC(=O)NC[C@@H](N)CCCN)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(2S)-2,5-diaminopentyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is MPRJSDXHXPQJQQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22F3N3O/c1-10-5-11(7-12(6-10)15(16,17)18)8-14(22)21-9-13(20)3-2-4-19/h5-7,13H,2-4,8-9,19-20H2,1H3,(H,21,22)/t13-/m0/s1.
What are the key properties of N-[(2S)-2,5-diaminopentyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]acetamide?
N-[(2S)-2,5-diaminopentyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 317.36 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2,5-diaminopentyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 158741850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).