N-iodo-4-[(5S)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide

C15H10F3IN2O2 — CID 139409247

IUPACN-iodo-4-[(5S)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide
SMILESO=C(NI)c1ccc(C2=NO[C@H](C(F)(F)F)C2)c2ccccc12
InChIInChI=1S/C15H10F3IN2O2/c16-15(17,18)13-7-12(21-23-13)10-5-6-11(14(22)20-19)9-4-2-1-3-8(9)10/h1-6,13H,7H2,(H,20,22)/t13-/m0/s1
InChIKeyGCZPCIPLKPFSKG-ZDUSSCGKSA-N
MW434.16 g/mol
LogP3.97
Rot. Bonds2

About N-iodo-4-[(5S)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide

N-iodo-4-[(5S)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide (PubChem CID 139409247) has the molecular formula C15H10F3IN2O2 and a molecular weight of 434.16 g/mol. Its IUPAC name is N-iodo-4-[(5S)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-iodo-4-[(5S)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide
PubChem CID139409247
Molecular FormulaC15H10F3IN2O2
Molecular Weight434.16 g/mol
Exact Mass433.97
IUPAC NameN-iodo-4-[(5S)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide
SMILESO=C(NI)c1ccc(C2=NO[C@H](C(F)(F)F)C2)c2ccccc12
InChIInChI=1S/C15H10F3IN2O2/c16-15(17,18)13-7-12(21-23-13)10-5-6-11(14(22)20-19)9-4-2-1-3-8(9)10/h1-6,13H,7H2,(H,20,22)/t13-/m0/s1
InChIKeyGCZPCIPLKPFSKG-ZDUSSCGKSA-N
XLogP3.97
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.16
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

4-[5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide
CID 126500090
4-[5-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide
CID 126746834
N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide
CID 134478629
2-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]benzamide
CID 135321916
2-methyl-4-[(5S)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]benzamide
CID 135321987
N-sulfanyl-4-[(5S)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide
CID 139409215
2-(3,3,3-Trifluoro-2-hydroxyiminopropyl)naphthalene-1-carboxamide
CID 140578759
2-(3,3,3-Trifluoro-2-propan-2-yloxyiminopropyl)naphthalene-1-carboxamide
CID 140578768
2-(3,3,3-Trifluoro-2-methoxyiminopropyl)naphthalene-1-carboxamide
CID 140578796
2-(2-Ethoxyimino-3,3,3-trifluoropropyl)naphthalene-1-carboxamide
CID 140578827
4-(5,5-Dimethyl-4-oxo-1,2-oxazol-3-yl)-2,6-difluoro-3-[4-(2-methylphenyl)phenyl]benzamide
CID 140615787
4-(4,5-dihydro-1,2-oxazol-3-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide
CID 155472000

Frequently Asked Questions

What is the IUPAC name of N-iodo-4-[(5S)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide?
The IUPAC name of N-iodo-4-[(5S)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide (CID 139409247) is N-iodo-4-[(5S)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide.
What is the SMILES notation for N-iodo-4-[(5S)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide?
The canonical SMILES for N-iodo-4-[(5S)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide is O=C(NI)c1ccc(C2=NO[C@H](C(F)(F)F)C2)c2ccccc12.
What is the InChIKey of N-iodo-4-[(5S)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide?
The InChIKey is GCZPCIPLKPFSKG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H10F3IN2O2/c16-15(17,18)13-7-12(21-23-13)10-5-6-11(14(22)20-19)9-4-2-1-3-8(9)10/h1-6,13H,7H2,(H,20,22)/t13-/m0/s1.
What are the key properties of N-iodo-4-[(5S)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide?
N-iodo-4-[(5S)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide has a molecular weight of 434.16 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-iodo-4-[(5S)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 139409247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).