N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]acetamide

C10H12Cl3N3O — CID 780039

IUPACN-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]acetamide
SMILESCC(=O)N[C@H](NCc1cccnc1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H12Cl3N3O/c1-7(17)16-9(10(11,12)13)15-6-8-3-2-4-14-5-8/h2-5,9,15H,6H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyCCJXRFHKMPDDQR-VIFPVBQESA-N
MW296.59 g/mol
LogP2.00
Rot. Bonds4

About N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]acetamide

N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]acetamide (PubChem CID 780039) has the molecular formula C10H12Cl3N3O and a molecular weight of 296.59 g/mol. Its IUPAC name is N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]acetamide
PubChem CID780039
Molecular FormulaC10H12Cl3N3O
Molecular Weight296.59 g/mol
Exact Mass295.00
IUPAC NameN-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]acetamide
SMILESCC(=O)N[C@H](NCc1cccnc1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H12Cl3N3O/c1-7(17)16-9(10(11,12)13)15-6-8-3-2-4-14-5-8/h2-5,9,15H,6H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyCCJXRFHKMPDDQR-VIFPVBQESA-N
XLogP2.00
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.59
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]propanamide
CID 821626
2-methyl-N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]propanamide
CID 821600
2-methyl-N-[2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]benzamide
CID 3104208
4-bromo-N-[2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]benzamide
CID 3104207
N-[(1R)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]naphthalene-1-carboxamide
CID 1159798
4-methyl-3-(pyridin-3-ylmethylamino)pentanoic acid
CID 83691362
methyl (2S)-2-(pyridin-3-ylmethylamino)propanoate
CID 43723601
N-(1-oxo-3-pyridin-3-ylpropan-2-yl)acetamide
CID 21464846
N-(2-acetamidoethyl)-N'-(pyridin-3-ylmethyl)oxamide
CID 108506762
N-[4-[(pyridin-3-ylmethylamino)methyl]phenyl]acetamide
CID 27654042
N,4-dimethyl-2-(pyridin-3-ylmethylamino)pentanamide
CID 43750569
iron(3+);tris(3-(pyridin-3-ylmethyl)pentane-2,4-dione)
CID 159970189

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]acetamide?
The IUPAC name of N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]acetamide (CID 780039) is N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]acetamide.
What is the SMILES notation for N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]acetamide?
The canonical SMILES for N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]acetamide is CC(=O)N[C@H](NCc1cccnc1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]acetamide?
The InChIKey is CCJXRFHKMPDDQR-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12Cl3N3O/c1-7(17)16-9(10(11,12)13)15-6-8-3-2-4-14-5-8/h2-5,9,15H,6H2,1H3,(H,16,17)/t9-/m0/s1.
What are the key properties of N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]acetamide?
N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]acetamide has a molecular weight of 296.59 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]acetamide is sourced from PubChem (CID 780039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).