3-[2-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid;2,2,2-trifluoroacetic acid

C22H21F7N2O6 — CID 162321419

IUPAC3-[2-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)OC(Cc1ccnc(CNC(=O)c2ccc(C(F)(F)F)cc2F)c1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20F4N2O4.C2HF3O2/c1-11(2)30-17(19(28)29)8-12-5-6-25-14(7-12)10-26-18(27)15-4-3-13(9-16(15)21)20(22,23)24;3-2(4,5)1(6)7/h3-7,9,11,17H,8,10H2,1-2H3,(H,26,27)(H,28,29);(H,6,7)
InChIKeyAKVMZEONVXQFPA-UHFFFAOYSA-N
MW542.40 g/mol
LogP4.22
Rot. Bonds8

About 3-[2-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid;2,2,2-trifluoroacetic acid

3-[2-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 162321419) has the molecular formula C22H21F7N2O6 and a molecular weight of 542.40 g/mol. Its IUPAC name is 3-[2-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid;2,2,2-trifluoroacetic acid
PubChem CID162321419
Molecular FormulaC22H21F7N2O6
Molecular Weight542.40 g/mol
Exact Mass542.13
IUPAC Name3-[2-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)OC(Cc1ccnc(CNC(=O)c2ccc(C(F)(F)F)cc2F)c1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20F4N2O4.C2HF3O2/c1-11(2)30-17(19(28)29)8-12-5-6-25-14(7-12)10-26-18(27)15-4-3-13(9-16(15)21)20(22,23)24;3-2(4,5)1(6)7/h3-7,9,11,17H,8,10H2,1-2H3,(H,26,27)(H,28,29);(H,6,7)
InChIKeyAKVMZEONVXQFPA-UHFFFAOYSA-N
XLogP4.22
TPSA125.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.40
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-N-[[4-(2-propan-2-yloxypropyl)-2-pyridinyl]methyl]-4-(trifluoromethyl)benzamide
CID 142176233
3-[2-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid
CID 20777298
3-[2-[[[2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid
CID 22494201
3-[3-[[(4-chloro-2-methylbenzoyl)amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid
CID 142055632
2-[[3-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]phenyl]methyl]butanoic acid
CID 59218928
3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-(5-methylthiophen-2-yl)phenyl]-2-propan-2-yloxypropanoic acid
CID 22494005
3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-2,4-dimethoxyphenyl]-2-propan-2-yloxypropanoic acid
CID 58912045
3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propan-2-yloxyphenyl]-2-propan-2-yloxypropanoic acid
CID 22493937
2-methyl-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-5-carboxamide
CID 118378317
4-[(carbamoylamino)methyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]benzamide
CID 167934472
(2S)-2-[[4-fluoro-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
CID 11567447
ethyl 3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoate
CID 22494185

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid;2,2,2-trifluoroacetic acid (CID 162321419) is 3-[2-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid;2,2,2-trifluoroacetic acid is CC(C)OC(Cc1ccnc(CNC(=O)c2ccc(C(F)(F)F)cc2F)c1)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is AKVMZEONVXQFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N2O4.C2HF3O2/c1-11(2)30-17(19(28)29)8-12-5-6-25-14(7-12)10-26-18(27)15-4-3-13(9-16(15)21)20(22,23)24;3-2(4,5)1(6)7/h3-7,9,11,17H,8,10H2,1-2H3,(H,26,27)(H,28,29);(H,6,7).
What are the key properties of 3-[2-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid;2,2,2-trifluoroacetic acid?
3-[2-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 542.40 g/mol, XLogP of 4.22, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162321419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).