N-[(1R)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]naphthalene-1-carboxamide

C18H19Cl3N2O2 — CID 1048968

IUPACN-[(1R)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]naphthalene-1-carboxamide
SMILESO=C(N[C@@H](NC[C@@H]1CCCO1)C(Cl)(Cl)Cl)c1cccc2ccccc12
InChIInChI=1S/C18H19Cl3N2O2/c19-18(20,21)17(22-11-13-7-4-10-25-13)23-16(24)15-9-3-6-12-5-1-2-8-14(12)15/h1-3,5-6,8-9,13,17,22H,4,7,10-11H2,(H,23,24)/t13-,17+/m0/s1
InChIKeyPDGDBECHNOBEQM-SUMWQHHRSA-N
MW401.72 g/mol
LogP4.03
Rot. Bonds5

About N-[(1R)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]naphthalene-1-carboxamide

N-[(1R)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]naphthalene-1-carboxamide (PubChem CID 1048968) has the molecular formula C18H19Cl3N2O2 and a molecular weight of 401.72 g/mol. Its IUPAC name is N-[(1R)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]naphthalene-1-carboxamide
PubChem CID1048968
Molecular FormulaC18H19Cl3N2O2
Molecular Weight401.72 g/mol
Exact Mass400.05
IUPAC NameN-[(1R)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]naphthalene-1-carboxamide
SMILESO=C(N[C@@H](NC[C@@H]1CCCO1)C(Cl)(Cl)Cl)c1cccc2ccccc12
InChIInChI=1S/C18H19Cl3N2O2/c19-18(20,21)17(22-11-13-7-4-10-25-13)23-16(24)15-9-3-6-12-5-1-2-8-14(12)15/h1-3,5-6,8-9,13,17,22H,4,7,10-11H2,(H,23,24)/t13-,17+/m0/s1
InChIKeyPDGDBECHNOBEQM-SUMWQHHRSA-N
XLogP4.03
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.72
LogP ≤ 54.03
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-[(1S)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzamide
CID 1099742
N-[(1S)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzamide
CID 1048955
oxolan-2-ylmethyl-[2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]azanium
CID 3398838
4-tert-butyl-N-[(1R)-2,2,2-trichloro-1-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzamide
CID 1101251
4-bromo-N-[(1S)-2,2,2-trichloro-1-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzamide
CID 1243139
N-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]naphthalene-1-carboxamide
CID 1319633
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] naphthalene-1-carboxylate
CID 2436180
2-chloro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 668841
N-[3-(oxolan-2-ylmethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]naphthalene-1-carboxamide
CID 3994766
N-(2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl)naphthalene-1-carboxamide
CID 4753408
[(1R)-1-benzamido-2,2,2-trichloroethyl]-[[(2R)-oxolan-2-yl]methyl]azanium
CID 6961260
4-fluoro-N-[[(2R)-oxolan-2-yl]methyl]naphthalene-1-carboxamide
CID 689145

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]naphthalene-1-carboxamide?
The IUPAC name of N-[(1R)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]naphthalene-1-carboxamide (CID 1048968) is N-[(1R)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[(1R)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[(1R)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]naphthalene-1-carboxamide is O=C(N[C@@H](NC[C@@H]1CCCO1)C(Cl)(Cl)Cl)c1cccc2ccccc12.
What is the InChIKey of N-[(1R)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]naphthalene-1-carboxamide?
The InChIKey is PDGDBECHNOBEQM-SUMWQHHRSA-N. The full InChI is InChI=1S/C18H19Cl3N2O2/c19-18(20,21)17(22-11-13-7-4-10-25-13)23-16(24)15-9-3-6-12-5-1-2-8-14(12)15/h1-3,5-6,8-9,13,17,22H,4,7,10-11H2,(H,23,24)/t13-,17+/m0/s1.
What are the key properties of N-[(1R)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]naphthalene-1-carboxamide?
N-[(1R)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]naphthalene-1-carboxamide has a molecular weight of 401.72 g/mol, XLogP of 4.03, 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-[[(2S)-oxolan-2-yl]methylamino]ethyl]naphthalene-1-carboxamide is sourced from PubChem (CID 1048968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).