N-[(1R)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-fluorobenzamide

C21H18ClF4N5O2S — CID 42563770

IUPACN-[(1R)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-fluorobenzamide
SMILESC[C@@H](NC(=O)c1ccc(F)cc1)c1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1C
InChIInChI=1S/C21H18ClF4N5O2S/c1-11(27-19(33)12-3-6-14(23)7-4-12)18-29-30-20(31(18)2)34-10-17(32)28-16-9-13(21(24,25)26)5-8-15(16)22/h3-9,11H,10H2,1-2H3,(H,27,33)(H,28,32)/t11-/m1/s1
InChIKeyNXELGNARXNEQHE-LLVKDONJSA-N
MW515.92 g/mol
LogP4.85
Rot. Bonds7

About N-[(1R)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-fluorobenzamide

N-[(1R)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-fluorobenzamide (PubChem CID 42563770) has the molecular formula C21H18ClF4N5O2S and a molecular weight of 515.92 g/mol. Its IUPAC name is N-[(1R)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(1R)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-fluorobenzamide
PubChem CID42563770
Molecular FormulaC21H18ClF4N5O2S
Molecular Weight515.92 g/mol
Exact Mass515.08
IUPAC NameN-[(1R)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-fluorobenzamide
SMILESC[C@@H](NC(=O)c1ccc(F)cc1)c1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1C
InChIInChI=1S/C21H18ClF4N5O2S/c1-11(27-19(33)12-3-6-14(23)7-4-12)18-29-30-20(31(18)2)34-10-17(32)28-16-9-13(21(24,25)26)5-8-15(16)22/h3-9,11H,10H2,1-2H3,(H,27,33)(H,28,32)/t11-/m1/s1
InChIKeyNXELGNARXNEQHE-LLVKDONJSA-N
XLogP4.85
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.92
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-dichloro-N-[(1S)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126357546
3,4-dichloro-N-[(1R)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126368749
N-[(1R)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 126138639
3,4-dichloro-N-[(1R)-1-[4-methyl-5-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126346993
3,4-dichloro-N-[(1R)-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126360894
N-[(1S)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126155116
methyl 4-chloro-3-[[2-[[5-[1-[(4-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4539548
N-[1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-fluorobenzamide
CID 2979120
N-[(1S)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126148936
4-chloro-N-[(1R)-1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126361954
N-[(1R)-1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzamide
CID 126352242
N-[(1R)-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 126146100

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-fluorobenzamide?
The IUPAC name of N-[(1R)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-fluorobenzamide (CID 42563770) is N-[(1R)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-fluorobenzamide.
What is the SMILES notation for N-[(1R)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-fluorobenzamide?
The canonical SMILES for N-[(1R)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-fluorobenzamide is C[C@@H](NC(=O)c1ccc(F)cc1)c1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1C.
What is the InChIKey of N-[(1R)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-fluorobenzamide?
The InChIKey is NXELGNARXNEQHE-LLVKDONJSA-N. The full InChI is InChI=1S/C21H18ClF4N5O2S/c1-11(27-19(33)12-3-6-14(23)7-4-12)18-29-30-20(31(18)2)34-10-17(32)28-16-9-13(21(24,25)26)5-8-15(16)22/h3-9,11H,10H2,1-2H3,(H,27,33)(H,28,32)/t11-/m1/s1.
What are the key properties of N-[(1R)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-fluorobenzamide?
N-[(1R)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-fluorobenzamide has a molecular weight of 515.92 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-fluorobenzamide is sourced from PubChem (CID 42563770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).