N-[(2R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,5-bis(trifluoromethyl)benzamide

C26H17ClF6N4O2S — CID 98377685

IUPACN-[(2R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H17ClF6N4O2S/c27-19-8-6-15(7-9-19)23-36-37-24(40-23)35-22(39)20(10-14-4-2-1-3-5-14)34-21(38)16-11-17(25(28,29)30)13-18(12-16)26(31,32)33/h1-9,11-13,20H,10H2,(H,34,38)(H,35,37,39)/t20-/m1/s1
InChIKeyIWWNUYIYJPPZSP-HXUWFJFHSA-N
MW598.96 g/mol
LogP6.88
Rot. Bonds7

About N-[(2R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,5-bis(trifluoromethyl)benzamide

N-[(2R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 98377685) has the molecular formula C26H17ClF6N4O2S and a molecular weight of 598.96 g/mol. Its IUPAC name is N-[(2R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID98377685
Molecular FormulaC26H17ClF6N4O2S
Molecular Weight598.96 g/mol
Exact Mass598.07
IUPAC NameN-[(2R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H17ClF6N4O2S/c27-19-8-6-15(7-9-19)23-36-37-24(40-23)35-22(39)20(10-14-4-2-1-3-5-14)34-21(38)16-11-17(25(28,29)30)13-18(12-16)26(31,32)33/h1-9,11-13,20H,10H2,(H,34,38)(H,35,37,39)/t20-/m1/s1
InChIKeyIWWNUYIYJPPZSP-HXUWFJFHSA-N
XLogP6.88
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.96
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(trifluoromethyl)benzamide
CID 3631774
3-chloro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 42663226
2,4-dichloro-N-[(2S)-1-oxo-3-phenyl-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]benzamide
CID 93099916
N-[1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide
CID 42763238
N-[(2R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-nitrobenzamide
CID 93099979
N-(5-phenyl-1,3,4-thiadiazol-2-yl)-3,5-bis(trifluoromethyl)benzamide
CID 18273975
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanamide
CID 42662158
3,4-dichloro-N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 42662257
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(dimethylcarbamoylamino)-3-phenylpropanamide
CID 42662179
N-[1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 3984133
4-methyl-N-[1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 46119473
N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 42757519

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[(2R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,5-bis(trifluoromethyl)benzamide (CID 98377685) is N-[(2R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,5-bis(trifluoromethyl)benzamide is O=C(N[C@H](Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(2R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is IWWNUYIYJPPZSP-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H17ClF6N4O2S/c27-19-8-6-15(7-9-19)23-36-37-24(40-23)35-22(39)20(10-14-4-2-1-3-5-14)34-21(38)16-11-17(25(28,29)30)13-18(12-16)26(31,32)33/h1-9,11-13,20H,10H2,(H,34,38)(H,35,37,39)/t20-/m1/s1.
What are the key properties of N-[(2R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,5-bis(trifluoromethyl)benzamide?
N-[(2R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 598.96 g/mol, XLogP of 6.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 98377685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).