1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-(4-methoxyphenyl)urea

C24H18Cl3F3N4O3 — CID 56655675

IUPAC1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NNc2cc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)ccc2Cl)cc1
InChIInChI=1S/C24H18Cl3F3N4O3/c1-36-18-5-3-17(4-6-18)31-22(35)33-32-20-8-13(2-7-19(20)27)21-12-23(37-34-21,24(28,29)30)14-9-15(25)11-16(26)10-14/h2-11,32H,12H2,1H3,(H2,31,33,35)
InChIKeyDHSDWXNBCAXDRB-UHFFFAOYSA-N
MW573.79 g/mol
LogP7.39
Rot. Bonds6

About 1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-(4-methoxyphenyl)urea

1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-(4-methoxyphenyl)urea (PubChem CID 56655675) has the molecular formula C24H18Cl3F3N4O3 and a molecular weight of 573.79 g/mol. Its IUPAC name is 1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-(4-methoxyphenyl)urea
PubChem CID56655675
Molecular FormulaC24H18Cl3F3N4O3
Molecular Weight573.79 g/mol
Exact Mass572.04
IUPAC Name1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NNc2cc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)ccc2Cl)cc1
InChIInChI=1S/C24H18Cl3F3N4O3/c1-36-18-5-3-17(4-6-18)31-22(35)33-32-20-8-13(2-7-19(20)27)21-12-23(37-34-21,24(28,29)30)14-9-15(25)11-16(26)10-14/h2-11,32H,12H2,1H3,(H2,31,33,35)
InChIKeyDHSDWXNBCAXDRB-UHFFFAOYSA-N
XLogP7.39
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.79
LogP ≤ 57.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N'-[2-chloro-5-[5-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-phenylprop-2-enehydrazide
CID 162562926
3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-oxopropanoic acid
CID 178068354
ethyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate
CID 59355650
methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 59563501
1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-(4-methylphenyl)propan-2-one
CID 58083421
N'-[2-chloro-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4,4,4-trifluorobutanehydrazide
CID 86582954
ethane;methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 143943224
N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanamide
CID 25182822
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-(3-methoxybenzoyl)-2-methylbenzohydrazide
CID 163288341
N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]benzamide
CID 59355612
methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-phenylbenzoate
CID 66785131
methyl 2-(bromomethyl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate
CID 87247213

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-(4-methoxyphenyl)urea (CID 56655675) is 1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)NNc2cc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)ccc2Cl)cc1.
What is the InChIKey of 1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-(4-methoxyphenyl)urea?
The InChIKey is DHSDWXNBCAXDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl3F3N4O3/c1-36-18-5-3-17(4-6-18)31-22(35)33-32-20-8-13(2-7-19(20)27)21-12-23(37-34-21,24(28,29)30)14-9-15(25)11-16(26)10-14/h2-11,32H,12H2,1H3,(H2,31,33,35).
What are the key properties of 1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-(4-methoxyphenyl)urea?
1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-(4-methoxyphenyl)urea has a molecular weight of 573.79 g/mol, XLogP of 7.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 56655675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).