N-[(1R)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]naphthalene-1-carboxamide

C19H16Cl3N3O — CID 1159798

IUPACN-[(1R)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]naphthalene-1-carboxamide
SMILESO=C(N[C@@H](NCc1cccnc1)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)/t18-/m1/s1
InChIKeyPPJCNGZJSBMZKP-GOSISDBHSA-N
MW408.72 g/mol
LogP4.45
Rot. Bonds5

About N-[(1R)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]naphthalene-1-carboxamide

N-[(1R)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]naphthalene-1-carboxamide (PubChem CID 1159798) has the molecular formula C19H16Cl3N3O and a molecular weight of 408.72 g/mol. Its IUPAC name is N-[(1R)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]naphthalene-1-carboxamide
PubChem CID1159798
Molecular FormulaC19H16Cl3N3O
Molecular Weight408.72 g/mol
Exact Mass407.04
IUPAC NameN-[(1R)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]naphthalene-1-carboxamide
SMILESO=C(N[C@@H](NCc1cccnc1)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)/t18-/m1/s1
InChIKeyPPJCNGZJSBMZKP-GOSISDBHSA-N
XLogP4.45
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.72
LogP ≤ 54.45
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

2-methyl-N-[2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]benzamide
CID 3104208
pyridin-3-ylmethyl-[(1R)-2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]azanium
CID 6971837
N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]acetamide
CID 780039
N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]propanamide
CID 821626
4-bromo-N-[2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]benzamide
CID 3104207
2-methyl-N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]propanamide
CID 821600
5-chloro-N-(pyridin-3-ylmethyl)naphthalene-1-carboxamide
CID 2995794
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
N-(pyridin-3-ylmethyl)-2-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]benzamide
CID 1279662
N-[1-(1,3-benzothiazol-2-ylamino)-2,2,2-trichloroethyl]naphthalene-1-carboxamide
CID 18879602
2-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 741479

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]naphthalene-1-carboxamide?
The IUPAC name of N-[(1R)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]naphthalene-1-carboxamide (CID 1159798) is N-[(1R)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[(1R)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[(1R)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]naphthalene-1-carboxamide is O=C(N[C@@H](NCc1cccnc1)C(Cl)(Cl)Cl)c1cccc2ccccc12.
What is the InChIKey of N-[(1R)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]naphthalene-1-carboxamide?
The InChIKey is PPJCNGZJSBMZKP-GOSISDBHSA-N. 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)/t18-/m1/s1.
What are the key properties of N-[(1R)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]naphthalene-1-carboxamide?
N-[(1R)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]naphthalene-1-carboxamide has a molecular weight of 408.72 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]naphthalene-1-carboxamide is sourced from PubChem (CID 1159798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).