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

C29H25F3N6O3 — CID 58832596

IUPAC(2S)-2-amino-N-[[3-[5-[5-(4-phenylmethoxyphenyl)-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(-c3ccc(OCc4ccccc4)cc3)o2)c1
InChIInChI=1S/C29H25F3N6O3/c1-18(33)26(39)34-16-20-8-5-9-22(14-20)38-24(15-25(37-38)29(30,31)32)28-36-35-27(41-28)21-10-12-23(13-11-21)40-17-19-6-3-2-4-7-19/h2-15,18H,16-17,33H2,1H3,(H,34,39)/t18-/m0/s1
InChIKeyXEPRDTWPEAHZSV-SFHVURJKSA-N
MW562.55 g/mol
LogP5.15
Rot. Bonds9

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

(2S)-2-amino-N-[[3-[5-[5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide (PubChem CID 58832596) has the molecular formula C29H25F3N6O3 and a molecular weight of 562.55 g/mol. Its IUPAC name is (2S)-2-amino-N-[[3-[5-[5-(4-phenylmethoxyphenyl)-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-(4-phenylmethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
PubChem CID58832596
Molecular FormulaC29H25F3N6O3
Molecular Weight562.55 g/mol
Exact Mass562.19
IUPAC Name(2S)-2-amino-N-[[3-[5-[5-(4-phenylmethoxyphenyl)-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(-c3ccc(OCc4ccccc4)cc3)o2)c1
InChIInChI=1S/C29H25F3N6O3/c1-18(33)26(39)34-16-20-8-5-9-22(14-20)38-24(15-25(37-38)29(30,31)32)28-36-35-27(41-28)21-10-12-23(13-11-21)40-17-19-6-3-2-4-7-19/h2-15,18H,16-17,33H2,1H3,(H,34,39)/t18-/m0/s1
InChIKeyXEPRDTWPEAHZSV-SFHVURJKSA-N
XLogP5.15
TPSA121.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.55
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(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
(S)-2-amino-N-(3-(5-(5-(2-methoxyphenylamino)-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzyl)propanamide
CID 44574306
N-(2-ethoxybenzyl)-1-(3-((2-(methylamino)ethylamino)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 46880044
(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
1,5-diphenyl-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazole-3-carboxamide
CID 145965539
4-[2-(ethylamino)ethyl]-1,5-diphenyl-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazole-3-carboxamide
CID 145965861
N-cyclopropyl-3-[1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethylamino]benzamide
CID 16298056
2-(3-Aminomethyl-phenyl)-5-trifluoromethyl-2H-pyrazole-3-carboxylic acid {3-[(cyclopropylmethyl-amino)-(4-propoxy-phenyl)-methyl]-phenyl}-amide
CID 118356061
1-(3-(Aminomethyl)phenyl)-N-(3-(((cyclopropylmethyl)amino)(4-methoxyphenyl)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 126665521

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[3-[5-[5-(4-phenylmethoxyphenyl)-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-(4-phenylmethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide (CID 58832596) is (2S)-2-amino-N-[[3-[5-[5-(4-phenylmethoxyphenyl)-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-(4-phenylmethoxyphenyl)-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-(4-phenylmethoxyphenyl)-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(-c3ccc(OCc4ccccc4)cc3)o2)c1.
What is the InChIKey of (2S)-2-amino-N-[[3-[5-[5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?
The InChIKey is XEPRDTWPEAHZSV-SFHVURJKSA-N. The full InChI is InChI=1S/C29H25F3N6O3/c1-18(33)26(39)34-16-20-8-5-9-22(14-20)38-24(15-25(37-38)29(30,31)32)28-36-35-27(41-28)21-10-12-23(13-11-21)40-17-19-6-3-2-4-7-19/h2-15,18H,16-17,33H2,1H3,(H,34,39)/t18-/m0/s1.
What are the key properties of (2S)-2-amino-N-[[3-[5-[5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?
(2S)-2-amino-N-[[3-[5-[5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide has a molecular weight of 562.55 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[3-[5-[5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide is sourced from PubChem (CID 58832596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).