(2S)-2-amino-N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-(1H-indol-3-yl)propanamide

C22H20F3N5O3 — CID 122581693

IUPAC(2S)-2-amino-N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-(1H-indol-3-yl)propanamide
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)c1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C22H20F3N5O3/c23-22(24,25)14-7-5-12(6-8-14)19-29-21(33-30-19)18(11-31)28-20(32)16(26)9-13-10-27-17-4-2-1-3-15(13)17/h1-8,10,16,18,27,31H,9,11,26H2,(H,28,32)/t16-,18-/m0/s1
InChIKeyQZMAVNUPZHBCFB-WMZOPIPTSA-N
MW459.43 g/mol
LogP2.96
Rot. Bonds7

About (2S)-2-amino-N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-(1H-indol-3-yl)propanamide

(2S)-2-amino-N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-(1H-indol-3-yl)propanamide (PubChem CID 122581693) has the molecular formula C22H20F3N5O3 and a molecular weight of 459.43 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-(1H-indol-3-yl)propanamide
PubChem CID122581693
Molecular FormulaC22H20F3N5O3
Molecular Weight459.43 g/mol
Exact Mass459.15
IUPAC Name(2S)-2-amino-N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-(1H-indol-3-yl)propanamide
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)c1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C22H20F3N5O3/c23-22(24,25)14-7-5-12(6-8-14)19-29-21(33-30-19)18(11-31)28-20(32)16(26)9-13-10-27-17-4-2-1-3-15(13)17/h1-8,10,16,18,27,31H,9,11,26H2,(H,28,32)/t16-,18-/m0/s1
InChIKeyQZMAVNUPZHBCFB-WMZOPIPTSA-N
XLogP2.96
TPSA130.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-(1H-indol-3-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-(1H-indol-3-yl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-(1H-indol-3-yl)propanamide (CID 122581693) is (2S)-2-amino-N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-(1H-indol-3-yl)propanamide is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)c1nc(-c2ccc(C(F)(F)F)cc2)no1.
What is the InChIKey of (2S)-2-amino-N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-(1H-indol-3-yl)propanamide?
The InChIKey is QZMAVNUPZHBCFB-WMZOPIPTSA-N. The full InChI is InChI=1S/C22H20F3N5O3/c23-22(24,25)14-7-5-12(6-8-14)19-29-21(33-30-19)18(11-31)28-20(32)16(26)9-13-10-27-17-4-2-1-3-15(13)17/h1-8,10,16,18,27,31H,9,11,26H2,(H,28,32)/t16-,18-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-(1H-indol-3-yl)propanamide?
(2S)-2-amino-N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-(1H-indol-3-yl)propanamide has a molecular weight of 459.43 g/mol, XLogP of 2.96, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 122581693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).