pyridin-3-ylmethyl-[(1R)-2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]azanium

C19H17Cl3N3O+ — CID 6971837

IUPACpyridin-3-ylmethyl-[(1R)-2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]azanium
SMILESO=C(NC([NH2+]Cc1cccnc1)C(Cl)(Cl)Cl)c1cccc2ccccc12
InChIInChI=1S/C19H16Cl3N3O/c20-19(21,22)18(24-12-13-5-4-10-23-11-13)25-17(26)16-9-3-7-14-6-1-2-8-15(14)16/h1-11,18,24H,12H2,(H,25,26)/p+1
InChIKeyPPJCNGZJSBMZKP-UHFFFAOYSA-O
MW409.72 g/mol
LogP3.42
Rot. Bonds5

About pyridin-3-ylmethyl-[(1R)-2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]azanium

pyridin-3-ylmethyl-[(1R)-2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]azanium (PubChem CID 6971837) has the molecular formula C19H17Cl3N3O+ and a molecular weight of 409.72 g/mol. Its IUPAC name is pyridin-3-ylmethyl-[(1R)-2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]azanium.

Molecular Properties

Compound Namepyridin-3-ylmethyl-[(1R)-2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]azanium
PubChem CID6971837
Molecular FormulaC19H17Cl3N3O+
Molecular Weight409.72 g/mol
Exact Mass408.04
IUPAC Namepyridin-3-ylmethyl-[(1R)-2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]azanium
SMILESO=C(NC([NH2+]Cc1cccnc1)C(Cl)(Cl)Cl)c1cccc2ccccc12
InChIInChI=1S/C19H16Cl3N3O/c20-19(21,22)18(24-12-13-5-4-10-23-11-13)25-17(26)16-9-3-7-14-6-1-2-8-15(14)16/h1-11,18,24H,12H2,(H,25,26)/p+1
InChIKeyPPJCNGZJSBMZKP-UHFFFAOYSA-O
XLogP3.42
TPSA58.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.72
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(1R)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]naphthalene-1-carboxamide
CID 1159798
pyridin-3-ylmethyl-[2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 4751356
pyridin-3-ylmethyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 6961293
oxolan-2-ylmethyl-[2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]azanium
CID 3398838
2-methyl-N-[2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]benzamide
CID 3104208
5-chloro-N-(pyridin-3-ylmethyl)naphthalene-1-carboxamide
CID 2995794
N-[1-(1,3-benzothiazol-2-ylamino)-2,2,2-trichloroethyl]naphthalene-1-carboxamide
CID 18879602
2-chloro-N-(pyridin-3-ylmethyl)benzamide
CID 669068
N-[(1R)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]naphthalene-1-carboxamide
CID 1048968
2-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 741479
N-(2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl)naphthalene-1-carboxamide
CID 4753408
2-oxo-N-(1-pyridin-3-ylpropan-2-yl)chromene-3-carboxamide
CID 171388211

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl-[(1R)-2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]azanium?
The IUPAC name of pyridin-3-ylmethyl-[(1R)-2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]azanium (CID 6971837) is pyridin-3-ylmethyl-[(1R)-2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]azanium.
What is the SMILES notation for pyridin-3-ylmethyl-[(1R)-2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]azanium?
The canonical SMILES for pyridin-3-ylmethyl-[(1R)-2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]azanium is O=C(NC([NH2+]Cc1cccnc1)C(Cl)(Cl)Cl)c1cccc2ccccc12.
What is the InChIKey of pyridin-3-ylmethyl-[(1R)-2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]azanium?
The InChIKey is PPJCNGZJSBMZKP-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H16Cl3N3O/c20-19(21,22)18(24-12-13-5-4-10-23-11-13)25-17(26)16-9-3-7-14-6-1-2-8-15(14)16/h1-11,18,24H,12H2,(H,25,26)/p+1.
What are the key properties of pyridin-3-ylmethyl-[(1R)-2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]azanium?
pyridin-3-ylmethyl-[(1R)-2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]azanium has a molecular weight of 409.72 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl-[(1R)-2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]azanium is sourced from PubChem (CID 6971837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).