(2S)-2-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C21H17ClF3N3O4 — CID 155154216

IUPAC(2S)-2-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1cnc[nH]1)C(=O)O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C21H17ClF3N3O4/c22-16-7-14(21(23,24)25)4-5-18(16)32-10-12-2-1-3-13(6-12)19(29)28-17(20(30)31)8-15-9-26-11-27-15/h1-7,9,11,17H,8,10H2,(H,26,27)(H,28,29)(H,30,31)/t17-/m0/s1
InChIKeySJECXSZJQAMEEH-KRWDZBQOSA-N
MW467.83 g/mol
LogP4.09
Rot. Bonds8

About (2S)-2-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 155154216) has the molecular formula C21H17ClF3N3O4 and a molecular weight of 467.83 g/mol. Its IUPAC name is (2S)-2-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID155154216
Molecular FormulaC21H17ClF3N3O4
Molecular Weight467.83 g/mol
Exact Mass467.09
IUPAC Name(2S)-2-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1cnc[nH]1)C(=O)O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C21H17ClF3N3O4/c22-16-7-14(21(23,24)25)4-5-18(16)32-10-12-2-1-3-13(6-12)19(29)28-17(20(30)31)8-15-9-26-11-27-15/h1-7,9,11,17H,8,10H2,(H,26,27)(H,28,29)(H,30,31)/t17-/m0/s1
InChIKeySJECXSZJQAMEEH-KRWDZBQOSA-N
XLogP4.09
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.83
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-N-propan-2-ylbenzamide
CID 155154016
(2S,3R)-2-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]-3-hydroxybutanoic acid
CID 155154049
2-[(3-chlorobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 16773784
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-N-phenylbenzamide
CID 155154021
2-[(3-ethoxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 108801732
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-N-cyclobutylbenzamide
CID 155153809
2-[(4-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 43184154
(2R)-3-(1H-imidazol-5-yl)-2-(pyridine-3-carbonylamino)propanoic acid
CID 30051636
(2R)-2-[(3-chloro-2-fluorobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894207
(2R)-3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 9437907
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-phenylbenzoic acid
CID 155154013
2-[(4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 16771532

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 155154216) is (2S)-2-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is O=C(N[C@@H](Cc1cnc[nH]1)C(=O)O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1.
What is the InChIKey of (2S)-2-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is SJECXSZJQAMEEH-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H17ClF3N3O4/c22-16-7-14(21(23,24)25)4-5-18(16)32-10-12-2-1-3-13(6-12)19(29)28-17(20(30)31)8-15-9-26-11-27-15/h1-7,9,11,17H,8,10H2,(H,26,27)(H,28,29)(H,30,31)/t17-/m0/s1.
What are the key properties of (2S)-2-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 467.83 g/mol, XLogP of 4.09, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 155154216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).