(2S)-2-amino-N-[[3-[5-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide

C22H18ClF3N6O2 — CID 44574266

IUPAC(2S)-2-amino-N-[[3-[5-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
SMILESC[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3ccccc3Cl)o2)c1
InChIInChI=1S/C22H18ClF3N6O2/c1-12(27)19(33)28-11-13-5-4-6-14(9-13)32-17(10-18(31-32)22(24,25)26)21-30-29-20(34-21)15-7-2-3-8-16(15)23/h2-10,12H,11,27H2,1H3,(H,28,33)/t12-/m0/s1
InChIKeyYJJLUDGRBLUWTF-LBPRGKRZSA-N
MW490.87 g/mol
LogP4.22
Rot. Bonds6

About (2S)-2-amino-N-[[3-[5-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide

(2S)-2-amino-N-[[3-[5-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide (PubChem CID 44574266) has the molecular formula C22H18ClF3N6O2 and a molecular weight of 490.87 g/mol. Its IUPAC name is (2S)-2-amino-N-[[3-[5-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[3-[5-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
PubChem CID44574266
Molecular FormulaC22H18ClF3N6O2
Molecular Weight490.87 g/mol
Exact Mass490.11
IUPAC Name(2S)-2-amino-N-[[3-[5-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
SMILESC[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3ccccc3Cl)o2)c1
InChIInChI=1S/C22H18ClF3N6O2/c1-12(27)19(33)28-11-13-5-4-6-14(9-13)32-17(10-18(31-32)22(24,25)26)21-30-29-20(34-21)15-7-2-3-8-16(15)23/h2-10,12H,11,27H2,1H3,(H,28,33)/t12-/m0/s1
InChIKeyYJJLUDGRBLUWTF-LBPRGKRZSA-N
XLogP4.22
TPSA111.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.87
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl]propan-2-amine
CID 25149918
(S)-2-amino-N-(3-(5-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzyl)propanamide
CID 44574241
(S)-2-amino-N-(3-(5-(5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzyl)propanamide
CID 44574264
(S)-2-amino-N-(3-(5-(5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzyl)propanamide
CID 44574265
Methyl 1-(3-(5-tert-Butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-1H-pyrazol-4-yl)ethylcarbamate
CID 25150617
(S)-2-amino-N-(3-(5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzyl)propanamide
CID 44574239
(S)-2-amino-N-(3-(3-methyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)-1H-pyrazol-1-yl)benzyl)propanamide
CID 44574307
(2R)-N-[4-chloro-3-[5-(2-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2-[(5R,8S)-2,5-dimethyl-5,6,7,8-tetrahydroquinolin-8-yl]propanamide
CID 134152881
(S)-2-amino-N-(3-(5-(5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzyl)propanamide
CID 44574242
4-[[5-(2-Chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenyl-pyrazol-3-one
CID 56951179
3,6-dihydro-2H-pyridin-1-yl-[3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(2-methylpropyl)pyrazol-1-yl]phenyl]methanone
CID 42691422
(S)-2-amino-N-methyl-N-(3-(5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzyl)propanamide
CID 44574376

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[3-[5-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?
The IUPAC name of (2S)-2-amino-N-[[3-[5-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide (CID 44574266) is (2S)-2-amino-N-[[3-[5-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[[3-[5-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[[3-[5-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide is C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3ccccc3Cl)o2)c1.
What is the InChIKey of (2S)-2-amino-N-[[3-[5-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?
The InChIKey is YJJLUDGRBLUWTF-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H18ClF3N6O2/c1-12(27)19(33)28-11-13-5-4-6-14(9-13)32-17(10-18(31-32)22(24,25)26)21-30-29-20(34-21)15-7-2-3-8-16(15)23/h2-10,12H,11,27H2,1H3,(H,28,33)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-N-[[3-[5-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?
(2S)-2-amino-N-[[3-[5-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide has a molecular weight of 490.87 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[3-[5-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide is sourced from PubChem (CID 44574266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).