(2S)-2-hydroxy-3-(1H-imidazol-5-yl)-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]propanamide;2,2,2-trifluoroacetic acid

C18H15F6N5O4 — CID 167924262

IUPAC(2S)-2-hydroxy-3-(1H-imidazol-5-yl)-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cc(-c2ccc(C(F)(F)F)cc2)[nH]n1)[C@@H](O)Cc1cnc[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H14F3N5O2.C2HF3O2/c17-16(18,19)10-3-1-9(2-4-10)12-6-14(24-23-12)22-15(26)13(25)5-11-7-20-8-21-11;3-2(4,5)1(6)7/h1-4,6-8,13,25H,5H2,(H,20,21)(H2,22,23,24,26);(H,6,7)/t13-;/m0./s1
InChIKeyFFRANDPMZBEIII-ZOWNYOTGSA-N
MW479.34 g/mol
LogP2.99
Rot. Bonds5

About (2S)-2-hydroxy-3-(1H-imidazol-5-yl)-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]propanamide;2,2,2-trifluoroacetic acid

(2S)-2-hydroxy-3-(1H-imidazol-5-yl)-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 167924262) has the molecular formula C18H15F6N5O4 and a molecular weight of 479.34 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-(1H-imidazol-5-yl)-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-(1H-imidazol-5-yl)-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID167924262
Molecular FormulaC18H15F6N5O4
Molecular Weight479.34 g/mol
Exact Mass479.10
IUPAC Name(2S)-2-hydroxy-3-(1H-imidazol-5-yl)-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cc(-c2ccc(C(F)(F)F)cc2)[nH]n1)[C@@H](O)Cc1cnc[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H14F3N5O2.C2HF3O2/c17-16(18,19)10-3-1-9(2-4-10)12-6-14(24-23-12)22-15(26)13(25)5-11-7-20-8-21-11;3-2(4,5)1(6)7/h1-4,6-8,13,25H,5H2,(H,20,21)(H2,22,23,24,26);(H,6,7)/t13-;/m0./s1
InChIKeyFFRANDPMZBEIII-ZOWNYOTGSA-N
XLogP2.99
TPSA143.99 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.34
LogP ≤ 52.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-hydroxy-N-(5-methyl-1H-pyrazol-3-yl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 167872069
3-(1H-imidazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 67277167
(2S)-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 167945977
4-(azetidin-1-yl)-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]butanamide
CID 24998675
4-pyrrolidin-1-yl-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]butanamide
CID 59173832
2-[[2-hydroxy-4-(trifluoromethyl)phenyl]methylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 167937215
3-(1H-imidazol-5-yl)-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]propanamide;2,2,2-trifluoroacetic acid
CID 90216983
N-tert-butyl-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-amine
CID 63049199
(2S)-2-(4-aminobutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid
CID 162640588
N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-2,2-diphenylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 25150701
4-(2,6-dimethylpiperidin-1-yl)-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]butanamide
CID 143928673
(2R)-N-(5-pyridin-4-yl-1H-pyrazol-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 95752917

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-(1H-imidazol-5-yl)-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-hydroxy-3-(1H-imidazol-5-yl)-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]propanamide;2,2,2-trifluoroacetic acid (CID 167924262) is (2S)-2-hydroxy-3-(1H-imidazol-5-yl)-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-(1H-imidazol-5-yl)-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-hydroxy-3-(1H-imidazol-5-yl)-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]propanamide;2,2,2-trifluoroacetic acid is O=C(Nc1cc(-c2ccc(C(F)(F)F)cc2)[nH]n1)[C@@H](O)Cc1cnc[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-hydroxy-3-(1H-imidazol-5-yl)-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is FFRANDPMZBEIII-ZOWNYOTGSA-N. The full InChI is InChI=1S/C16H14F3N5O2.C2HF3O2/c17-16(18,19)10-3-1-9(2-4-10)12-6-14(24-23-12)22-15(26)13(25)5-11-7-20-8-21-11;3-2(4,5)1(6)7/h1-4,6-8,13,25H,5H2,(H,20,21)(H2,22,23,24,26);(H,6,7)/t13-;/m0./s1.
What are the key properties of (2S)-2-hydroxy-3-(1H-imidazol-5-yl)-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]propanamide;2,2,2-trifluoroacetic acid?
(2S)-2-hydroxy-3-(1H-imidazol-5-yl)-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 479.34 g/mol, XLogP of 2.99, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-(1H-imidazol-5-yl)-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167924262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).