4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(thietan-3-ylamino)ethyl]naphthalene-1-carboxamide

C26H20Cl2F3N3O3S — CID 71529415

IUPAC4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(thietan-3-ylamino)ethyl]naphthalene-1-carboxamide
SMILESO=C(CNC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2ccccc12)NC1CSC1
InChIInChI=1S/C26H20Cl2F3N3O3S/c27-15-7-14(8-16(28)9-15)25(26(29,30)31)10-22(34-37-25)20-5-6-21(19-4-2-1-3-18(19)20)24(36)32-11-23(35)33-17-12-38-13-17/h1-9,17H,10-13H2,(H,32,36)(H,33,35)
InChIKeyNVWZECLDQJAHHN-UHFFFAOYSA-N
MW582.43 g/mol
LogP5.69
Rot. Bonds6

About 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(thietan-3-ylamino)ethyl]naphthalene-1-carboxamide

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(thietan-3-ylamino)ethyl]naphthalene-1-carboxamide (PubChem CID 71529415) has the molecular formula C26H20Cl2F3N3O3S and a molecular weight of 582.43 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(thietan-3-ylamino)ethyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(thietan-3-ylamino)ethyl]naphthalene-1-carboxamide
PubChem CID71529415
Molecular FormulaC26H20Cl2F3N3O3S
Molecular Weight582.43 g/mol
Exact Mass581.06
IUPAC Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(thietan-3-ylamino)ethyl]naphthalene-1-carboxamide
SMILESO=C(CNC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2ccccc12)NC1CSC1
InChIInChI=1S/C26H20Cl2F3N3O3S/c27-15-7-14(8-16(28)9-15)25(26(29,30)31)10-22(34-37-25)20-5-6-21(19-4-2-1-3-18(19)20)24(36)32-11-23(35)33-17-12-38-13-17/h1-9,17H,10-13H2,(H,32,36)(H,33,35)
InChIKeyNVWZECLDQJAHHN-UHFFFAOYSA-N
XLogP5.69
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.43
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1-cyclopropylpropan-2-ylamino)-2-oxoethyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide
CID 68519174
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-methylnaphthalene-1-carboxamide
CID 146491854
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2R)-1-methylsulfanylpropan-2-yl]naphthalene-1-carboxamide
CID 68515544
4-[5-(3-chloro-5-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2-iminoethyl)naphthalene-1-carboxamide
CID 146491828
4-[5-(3,5-dibromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide
CID 87481390
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide
CID 53355387
4-[(5S)-5-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide
CID 122609622
4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2Z)-2-ethoxyimino-3,3,3-trifluoropropyl]naphthalene-1-carboxamide
CID 87169621
N-[2-[(S)-methylsulfinimidoyl]ethyl]-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide
CID 25141657
4-[(5R)-5-[5-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3,3-difluorocyclobutyl)naphthalene-1-carboxamide
CID 178083522
N-[2-(cyanomethylamino)-2-oxoethyl]-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylthiophene-3-carboxamide
CID 88920532
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thian-3-yl)benzamide
CID 175263869

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(thietan-3-ylamino)ethyl]naphthalene-1-carboxamide?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(thietan-3-ylamino)ethyl]naphthalene-1-carboxamide (CID 71529415) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(thietan-3-ylamino)ethyl]naphthalene-1-carboxamide.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(thietan-3-ylamino)ethyl]naphthalene-1-carboxamide?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(thietan-3-ylamino)ethyl]naphthalene-1-carboxamide is O=C(CNC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2ccccc12)NC1CSC1.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(thietan-3-ylamino)ethyl]naphthalene-1-carboxamide?
The InChIKey is NVWZECLDQJAHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2F3N3O3S/c27-15-7-14(8-16(28)9-15)25(26(29,30)31)10-22(34-37-25)20-5-6-21(19-4-2-1-3-18(19)20)24(36)32-11-23(35)33-17-12-38-13-17/h1-9,17H,10-13H2,(H,32,36)(H,33,35).
What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(thietan-3-ylamino)ethyl]naphthalene-1-carboxamide?
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(thietan-3-ylamino)ethyl]naphthalene-1-carboxamide has a molecular weight of 582.43 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(thietan-3-ylamino)ethyl]naphthalene-1-carboxamide is sourced from PubChem (CID 71529415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).