4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-hydroxy-1-methylpyrazolidin-4-yl)-2-methylbenzamide

C22H21Cl2F3N4O3 — CID 123257564

IUPAC4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-hydroxy-1-methylpyrazolidin-4-yl)-2-methylbenzamide
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1CN(C)NC1O
InChIInChI=1S/C22H21Cl2F3N4O3/c1-11-5-12(3-4-16(11)19(32)28-18-10-31(2)29-20(18)33)17-9-21(34-30-17,22(25,26)27)13-6-14(23)8-15(24)7-13/h3-8,18,20,29,33H,9-10H2,1-2H3,(H,28,32)
InChIKeyLMNFQIJSBDNZIN-UHFFFAOYSA-N
MW517.34 g/mol
LogP3.75
Rot. Bonds4

About 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-hydroxy-1-methylpyrazolidin-4-yl)-2-methylbenzamide

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-hydroxy-1-methylpyrazolidin-4-yl)-2-methylbenzamide (PubChem CID 123257564) has the molecular formula C22H21Cl2F3N4O3 and a molecular weight of 517.34 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-hydroxy-1-methylpyrazolidin-4-yl)-2-methylbenzamide.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-hydroxy-1-methylpyrazolidin-4-yl)-2-methylbenzamide
PubChem CID123257564
Molecular FormulaC22H21Cl2F3N4O3
Molecular Weight517.34 g/mol
Exact Mass516.09
IUPAC Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-hydroxy-1-methylpyrazolidin-4-yl)-2-methylbenzamide
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1CN(C)NC1O
InChIInChI=1S/C22H21Cl2F3N4O3/c1-11-5-12(3-4-16(11)19(32)28-18-10-31(2)29-20(18)33)17-9-21(34-30-17,22(25,26)27)13-6-14(23)8-15(24)7-13/h3-8,18,20,29,33H,9-10H2,1-2H3,(H,28,32)
InChIKeyLMNFQIJSBDNZIN-UHFFFAOYSA-N
XLogP3.75
TPSA86.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.34
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide
CID 53355387
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2-oxooxathiolan-4-yl)benzamide
CID 53241200
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2-dihydroxythietan-3-yl)-2-methylbenzamide
CID 134588412
methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 59563501
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;hydrochloride
CID 87260577
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thian-3-yl)benzamide
CID 175263869
ethane;methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 143943224
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 25217250
N-(3-chloro-1,1,1-trifluoropropan-2-yl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide
CID 169004156
4-bromo-N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-2,6-difluorobenzohydrazide
CID 163288343
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[3-oxo-2-(2,2,2-trifluoroethyl)oxazinan-5-yl]benzamide
CID 123689308
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethoxymethyl)benzamide
CID 25217023

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-hydroxy-1-methylpyrazolidin-4-yl)-2-methylbenzamide?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-hydroxy-1-methylpyrazolidin-4-yl)-2-methylbenzamide (CID 123257564) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-hydroxy-1-methylpyrazolidin-4-yl)-2-methylbenzamide.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-hydroxy-1-methylpyrazolidin-4-yl)-2-methylbenzamide?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-hydroxy-1-methylpyrazolidin-4-yl)-2-methylbenzamide is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1CN(C)NC1O.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-hydroxy-1-methylpyrazolidin-4-yl)-2-methylbenzamide?
The InChIKey is LMNFQIJSBDNZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2F3N4O3/c1-11-5-12(3-4-16(11)19(32)28-18-10-31(2)29-20(18)33)17-9-21(34-30-17,22(25,26)27)13-6-14(23)8-15(24)7-13/h3-8,18,20,29,33H,9-10H2,1-2H3,(H,28,32).
What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-hydroxy-1-methylpyrazolidin-4-yl)-2-methylbenzamide?
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-hydroxy-1-methylpyrazolidin-4-yl)-2-methylbenzamide has a molecular weight of 517.34 g/mol, XLogP of 3.75, 4 rotatable bonds, 3 hydrogen bond donors, and 6 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-(3-hydroxy-1-methylpyrazolidin-4-yl)-2-methylbenzamide is sourced from PubChem (CID 123257564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).