(2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide

C22H23F3N6O2S — CID 41104472

IUPAC(2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide
SMILESCc1ccc(C)c(-n2nnnc2S[C@H](C)C(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C22H23F3N6O2S/c1-13-9-10-14(2)18(11-13)31-21(27-28-29-31)34-15(3)20(33)30(4)12-19(32)26-17-8-6-5-7-16(17)22(23,24)25/h5-11,15H,12H2,1-4H3,(H,26,32)/t15-/m1/s1
InChIKeyKJWMDYQQUQQVBB-OAHLLOKOSA-N
MW492.53 g/mol
LogP3.88
Rot. Bonds7

About (2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide

(2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide (PubChem CID 41104472) has the molecular formula C22H23F3N6O2S and a molecular weight of 492.53 g/mol. Its IUPAC name is (2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide
PubChem CID41104472
Molecular FormulaC22H23F3N6O2S
Molecular Weight492.53 g/mol
Exact Mass492.16
IUPAC Name(2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide
SMILESCc1ccc(C)c(-n2nnnc2S[C@H](C)C(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C22H23F3N6O2S/c1-13-9-10-14(2)18(11-13)31-21(27-28-29-31)34-15(3)20(33)30(4)12-19(32)26-17-8-6-5-7-16(17)22(23,24)25/h5-11,15H,12H2,1-4H3,(H,26,32)/t15-/m1/s1
InChIKeyKJWMDYQQUQQVBB-OAHLLOKOSA-N
XLogP3.88
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
CID 7877912
(2R)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 7757164
2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2609141
(2S)-N-(2,6-difluorophenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9494023
(2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 7878048
(2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-fluorophenyl)propanamide
CID 7877974
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)propanamide
CID 51234652
(2R)-N-(2-cyanoethyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
CID 7877968
(2S)-N-benzyl-N-methyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7646715
(2S)-1-(3,4-dimethylphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 7877902
2-hydroxy-N,4-dimethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]benzamide
CID 31201311
N-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetyl]propanamide
CID 91565903

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide?
The IUPAC name of (2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide (CID 41104472) is (2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide.
What is the SMILES notation for (2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide?
The canonical SMILES for (2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide is Cc1ccc(C)c(-n2nnnc2S[C@H](C)C(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)c1.
What is the InChIKey of (2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide?
The InChIKey is KJWMDYQQUQQVBB-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H23F3N6O2S/c1-13-9-10-14(2)18(11-13)31-21(27-28-29-31)34-15(3)20(33)30(4)12-19(32)26-17-8-6-5-7-16(17)22(23,24)25/h5-11,15H,12H2,1-4H3,(H,26,32)/t15-/m1/s1.
What are the key properties of (2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide?
(2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide has a molecular weight of 492.53 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide is sourced from PubChem (CID 41104472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).