N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3,3,3-trifluoropropane-1-sulfonamide

C20H16Cl2F6N2O3S — CID 169227807

IUPACN-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3,3,3-trifluoropropane-1-sulfonamide
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1NS(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C20H16Cl2F6N2O3S/c1-11-6-12(2-3-16(11)30-34(31,32)5-4-19(23,24)25)17-10-18(33-29-17,20(26,27)28)13-7-14(21)9-15(22)8-13/h2-3,6-9,30H,4-5,10H2,1H3
InChIKeyAAAFBLPEWGWRIW-UHFFFAOYSA-N
MW549.32 g/mol
LogP6.58
Rot. Bonds6

About N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3,3,3-trifluoropropane-1-sulfonamide

N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3,3,3-trifluoropropane-1-sulfonamide (PubChem CID 169227807) has the molecular formula C20H16Cl2F6N2O3S and a molecular weight of 549.32 g/mol. Its IUPAC name is N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3,3,3-trifluoropropane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3,3,3-trifluoropropane-1-sulfonamide
PubChem CID169227807
Molecular FormulaC20H16Cl2F6N2O3S
Molecular Weight549.32 g/mol
Exact Mass548.02
IUPAC NameN-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3,3,3-trifluoropropane-1-sulfonamide
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1NS(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C20H16Cl2F6N2O3S/c1-11-6-12(2-3-16(11)30-34(31,32)5-4-19(23,24)25)17-10-18(33-29-17,20(26,27)28)13-7-14(21)9-15(22)8-13/h2-3,6-9,30H,4-5,10H2,1H3
InChIKeyAAAFBLPEWGWRIW-UHFFFAOYSA-N
XLogP6.58
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.32
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3,5-dichlorophenyl)-3-(4-fluoro-3-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 58223544
N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-N-(2,2,2-trifluoroethyl)butanediamide
CID 169227821
N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]formamide
CID 59355651
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
3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylaniline
CID 161091904
ethyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate
CID 59355650
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethoxymethyl)benzamide
CID 25217023
1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 169227804
2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetic acid
CID 86715965
4-[5-(3,5-dichlorophenyl)-5-(2,2,2-trifluoroethyl)-4H-1,2-oxazol-3-yl]-N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-2-methylbenzohydrazide
CID 178131410
2-[4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 71470636

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3,3,3-trifluoropropane-1-sulfonamide?
The IUPAC name of N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3,3,3-trifluoropropane-1-sulfonamide (CID 169227807) is N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3,3,3-trifluoropropane-1-sulfonamide.
What is the SMILES notation for N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3,3,3-trifluoropropane-1-sulfonamide?
The canonical SMILES for N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3,3,3-trifluoropropane-1-sulfonamide is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1NS(=O)(=O)CCC(F)(F)F.
What is the InChIKey of N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3,3,3-trifluoropropane-1-sulfonamide?
The InChIKey is AAAFBLPEWGWRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F6N2O3S/c1-11-6-12(2-3-16(11)30-34(31,32)5-4-19(23,24)25)17-10-18(33-29-17,20(26,27)28)13-7-14(21)9-15(22)8-13/h2-3,6-9,30H,4-5,10H2,1H3.
What are the key properties of N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3,3,3-trifluoropropane-1-sulfonamide?
N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3,3,3-trifluoropropane-1-sulfonamide has a molecular weight of 549.32 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3,3,3-trifluoropropane-1-sulfonamide is sourced from PubChem (CID 169227807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).