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

C22H17F9N4O3 — CID 90216983

IUPAC3-(1H-imidazol-5-yl)-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]propanamide;2,2,2-trifluoroacetic acid
SMILESO=C(CCc1cnc[nH]1)N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H16F6N4O.C2HF3O2/c21-19(22,23)13-5-3-12(4-6-13)17(18-15(20(24,25)26)2-1-9-28-18)30-16(31)8-7-14-10-27-11-29-14;3-2(4,5)1(6)7/h1-6,9-11,17H,7-8H2,(H,27,29)(H,30,31);(H,6,7)/t17-;/m0./s1
InChIKeyAGIVBDKIHOFTKA-LMOVPXPDSA-N
MW556.39 g/mol
LogP5.31
Rot. Bonds6

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

3-(1H-imidazol-5-yl)-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 90216983) has the molecular formula C22H17F9N4O3 and a molecular weight of 556.39 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID90216983
Molecular FormulaC22H17F9N4O3
Molecular Weight556.39 g/mol
Exact Mass556.12
IUPAC Name3-(1H-imidazol-5-yl)-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]propanamide;2,2,2-trifluoroacetic acid
SMILESO=C(CCc1cnc[nH]1)N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H16F6N4O.C2HF3O2/c21-19(22,23)13-5-3-12(4-6-13)17(18-15(20(24,25)26)2-1-9-28-18)30-16(31)8-7-14-10-27-11-29-14;3-2(4,5)1(6)7/h1-6,9-11,17H,7-8H2,(H,27,29)(H,30,31);(H,6,7)/t17-;/m0./s1
InChIKeyAGIVBDKIHOFTKA-LMOVPXPDSA-N
XLogP5.31
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.39
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(1H-imidazol-5-yl)-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]propanamide;2,2,2-trifluoroacetic acid (CID 90216983) is 3-(1H-imidazol-5-yl)-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(1H-imidazol-5-yl)-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(1H-imidazol-5-yl)-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]propanamide;2,2,2-trifluoroacetic acid is O=C(CCc1cnc[nH]1)N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(1H-imidazol-5-yl)-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is AGIVBDKIHOFTKA-LMOVPXPDSA-N. The full InChI is InChI=1S/C20H16F6N4O.C2HF3O2/c21-19(22,23)13-5-3-12(4-6-13)17(18-15(20(24,25)26)2-1-9-28-18)30-16(31)8-7-14-10-27-11-29-14;3-2(4,5)1(6)7/h1-6,9-11,17H,7-8H2,(H,27,29)(H,30,31);(H,6,7)/t17-;/m0./s1.
What are the key properties of 3-(1H-imidazol-5-yl)-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]propanamide;2,2,2-trifluoroacetic acid?
3-(1H-imidazol-5-yl)-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 556.39 g/mol, XLogP of 5.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90216983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).