4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1-methylpyrrol-2-yl)phenyl]ethyl]amino]pentanoic acid

C19H22F4N2O2 — CID 68776477

IUPAC4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1-methylpyrrol-2-yl)phenyl]ethyl]amino]pentanoic acid
SMILESCn1cccc1-c1ccc([C@H](NC(CC(C)(C)F)C(=O)O)C(F)(F)F)cc1
InChIInChI=1S/C19H22F4N2O2/c1-18(2,20)11-14(17(26)27)24-16(19(21,22)23)13-8-6-12(7-9-13)15-5-4-10-25(15)3/h4-10,14,16,24H,11H2,1-3H3,(H,26,27)/t14?,16-/m0/s1
InChIKeyDSRAKKVEYBTUTB-WMCAAGNKSA-N
MW386.39 g/mol
LogP4.48
Rot. Bonds7

About 4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1-methylpyrrol-2-yl)phenyl]ethyl]amino]pentanoic acid

4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1-methylpyrrol-2-yl)phenyl]ethyl]amino]pentanoic acid (PubChem CID 68776477) has the molecular formula C19H22F4N2O2 and a molecular weight of 386.39 g/mol. Its IUPAC name is 4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1-methylpyrrol-2-yl)phenyl]ethyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1-methylpyrrol-2-yl)phenyl]ethyl]amino]pentanoic acid
PubChem CID68776477
Molecular FormulaC19H22F4N2O2
Molecular Weight386.39 g/mol
Exact Mass386.16
IUPAC Name4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1-methylpyrrol-2-yl)phenyl]ethyl]amino]pentanoic acid
SMILESCn1cccc1-c1ccc([C@H](NC(CC(C)(C)F)C(=O)O)C(F)(F)F)cc1
InChIInChI=1S/C19H22F4N2O2/c1-18(2,20)11-14(17(26)27)24-16(19(21,22)23)13-8-6-12(7-9-13)15-5-4-10-25(15)3/h4-10,14,16,24H,11H2,1-3H3,(H,26,27)/t14?,16-/m0/s1
InChIKeyDSRAKKVEYBTUTB-WMCAAGNKSA-N
XLogP4.48
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1-methylpyrrol-2-yl)phenyl]ethyl]amino]pentanoic acid?
The IUPAC name of 4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1-methylpyrrol-2-yl)phenyl]ethyl]amino]pentanoic acid (CID 68776477) is 4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1-methylpyrrol-2-yl)phenyl]ethyl]amino]pentanoic acid.
What is the SMILES notation for 4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1-methylpyrrol-2-yl)phenyl]ethyl]amino]pentanoic acid?
The canonical SMILES for 4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1-methylpyrrol-2-yl)phenyl]ethyl]amino]pentanoic acid is Cn1cccc1-c1ccc([C@H](NC(CC(C)(C)F)C(=O)O)C(F)(F)F)cc1.
What is the InChIKey of 4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1-methylpyrrol-2-yl)phenyl]ethyl]amino]pentanoic acid?
The InChIKey is DSRAKKVEYBTUTB-WMCAAGNKSA-N. The full InChI is InChI=1S/C19H22F4N2O2/c1-18(2,20)11-14(17(26)27)24-16(19(21,22)23)13-8-6-12(7-9-13)15-5-4-10-25(15)3/h4-10,14,16,24H,11H2,1-3H3,(H,26,27)/t14?,16-/m0/s1.
What are the key properties of 4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1-methylpyrrol-2-yl)phenyl]ethyl]amino]pentanoic acid?
4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1-methylpyrrol-2-yl)phenyl]ethyl]amino]pentanoic acid has a molecular weight of 386.39 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1-methylpyrrol-2-yl)phenyl]ethyl]amino]pentanoic acid is sourced from PubChem (CID 68776477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).