N-[(3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)butyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide

C21H21ClF3N7O2 — CID 51525248

IUPACN-[(3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)butyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1nn([C@@H](C)CCNC(=O)c2nc(Cn3c(C(F)(F)F)nc4ccccc43)no2)c(C)c1Cl
InChIInChI=1S/C21H21ClF3N7O2/c1-11(32-13(3)17(22)12(2)29-32)8-9-26-18(33)19-28-16(30-34-19)10-31-15-7-5-4-6-14(15)27-20(31)21(23,24)25/h4-7,11H,8-10H2,1-3H3,(H,26,33)/t11-/m0/s1
InChIKeyQFNUASBCPNKXRZ-NSHDSACASA-N
MW495.89 g/mol
LogP4.33
Rot. Bonds7

About N-[(3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)butyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide

N-[(3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)butyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 51525248) has the molecular formula C21H21ClF3N7O2 and a molecular weight of 495.89 g/mol. Its IUPAC name is N-[(3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)butyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)butyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID51525248
Molecular FormulaC21H21ClF3N7O2
Molecular Weight495.89 g/mol
Exact Mass495.14
IUPAC NameN-[(3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)butyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1nn([C@@H](C)CCNC(=O)c2nc(Cn3c(C(F)(F)F)nc4ccccc43)no2)c(C)c1Cl
InChIInChI=1S/C21H21ClF3N7O2/c1-11(32-13(3)17(22)12(2)29-32)8-9-26-18(33)19-28-16(30-34-19)10-31-15-7-5-4-6-14(15)27-20(31)21(23,24)25/h4-7,11H,8-10H2,1-3H3,(H,26,33)/t11-/m0/s1
InChIKeyQFNUASBCPNKXRZ-NSHDSACASA-N
XLogP4.33
TPSA103.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.89
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[(4-chlorobenzoyl)amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084134
N-[2-[[2-(2-chlorophenoxy)acetyl]amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084160
N-[(3R)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)butyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide
CID 51852314
N-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084172
ethyl 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxylate
CID 5300211
N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084148
N-(oxolan-2-ylmethyl)-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 6473548
N-[[(2S)-oxolan-2-yl]methyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 40636596
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 17082817
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(2-methylbenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084870
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3-methylbenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084869
N-[2-(1-adamantyl)ethyl]-3-[[2-(difluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083152

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)butyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[(3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)butyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 51525248) is N-[(3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)butyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[(3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)butyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[(3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)butyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide is Cc1nn([C@@H](C)CCNC(=O)c2nc(Cn3c(C(F)(F)F)nc4ccccc43)no2)c(C)c1Cl.
What is the InChIKey of N-[(3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)butyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is QFNUASBCPNKXRZ-NSHDSACASA-N. The full InChI is InChI=1S/C21H21ClF3N7O2/c1-11(32-13(3)17(22)12(2)29-32)8-9-26-18(33)19-28-16(30-34-19)10-31-15-7-5-4-6-14(15)27-20(31)21(23,24)25/h4-7,11H,8-10H2,1-3H3,(H,26,33)/t11-/m0/s1.
What are the key properties of N-[(3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)butyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide?
N-[(3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)butyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 495.89 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)butyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 51525248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).