(2S,6R)-4-[[4-[1-[4-(4-fluoroanilino)piperidin-1-yl]-1-oxopropan-2-yl]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid

C28H37FN4O3 — CID 68947385

IUPAC(2S,6R)-4-[[4-[1-[4-(4-fluoroanilino)piperidin-1-yl]-1-oxopropan-2-yl]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid
SMILESCC(C(=O)N1CCC(Nc2ccc(F)cc2)CC1)c1ccc(CN2C[C@@H](C)N(C(=O)O)[C@@H](C)C2)cc1
InChIInChI=1S/C28H37FN4O3/c1-19-16-31(17-20(2)33(19)28(35)36)18-22-4-6-23(7-5-22)21(3)27(34)32-14-12-26(13-15-32)30-25-10-8-24(29)9-11-25/h4-11,19-21,26,30H,12-18H2,1-3H3,(H,35,36)/t19-,20+,21?
InChIKeyWMFRVNOMECFCGF-WCRBZPEASA-N
MW496.63 g/mol
LogP4.60
Rot. Bonds6

About (2S,6R)-4-[[4-[1-[4-(4-fluoroanilino)piperidin-1-yl]-1-oxopropan-2-yl]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid

(2S,6R)-4-[[4-[1-[4-(4-fluoroanilino)piperidin-1-yl]-1-oxopropan-2-yl]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid (PubChem CID 68947385) has the molecular formula C28H37FN4O3 and a molecular weight of 496.63 g/mol. Its IUPAC name is (2S,6R)-4-[[4-[1-[4-(4-fluoroanilino)piperidin-1-yl]-1-oxopropan-2-yl]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,6R)-4-[[4-[1-[4-(4-fluoroanilino)piperidin-1-yl]-1-oxopropan-2-yl]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid
PubChem CID68947385
Molecular FormulaC28H37FN4O3
Molecular Weight496.63 g/mol
Exact Mass496.28
IUPAC Name(2S,6R)-4-[[4-[1-[4-(4-fluoroanilino)piperidin-1-yl]-1-oxopropan-2-yl]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid
SMILESCC(C(=O)N1CCC(Nc2ccc(F)cc2)CC1)c1ccc(CN2C[C@@H](C)N(C(=O)O)[C@@H](C)C2)cc1
InChIInChI=1S/C28H37FN4O3/c1-19-16-31(17-20(2)33(19)28(35)36)18-22-4-6-23(7-5-22)21(3)27(34)32-14-12-26(13-15-32)30-25-10-8-24(29)9-11-25/h4-11,19-21,26,30H,12-18H2,1-3H3,(H,35,36)/t19-,20+,21?
InChIKeyWMFRVNOMECFCGF-WCRBZPEASA-N
XLogP4.60
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-[[4-[1-[4-(4-fluoroanilino)piperidin-1-yl]-1-oxopropan-2-yl]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid?
The IUPAC name of (2S,6R)-4-[[4-[1-[4-(4-fluoroanilino)piperidin-1-yl]-1-oxopropan-2-yl]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid (CID 68947385) is (2S,6R)-4-[[4-[1-[4-(4-fluoroanilino)piperidin-1-yl]-1-oxopropan-2-yl]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S,6R)-4-[[4-[1-[4-(4-fluoroanilino)piperidin-1-yl]-1-oxopropan-2-yl]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S,6R)-4-[[4-[1-[4-(4-fluoroanilino)piperidin-1-yl]-1-oxopropan-2-yl]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid is CC(C(=O)N1CCC(Nc2ccc(F)cc2)CC1)c1ccc(CN2C[C@@H](C)N(C(=O)O)[C@@H](C)C2)cc1.
What is the InChIKey of (2S,6R)-4-[[4-[1-[4-(4-fluoroanilino)piperidin-1-yl]-1-oxopropan-2-yl]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid?
The InChIKey is WMFRVNOMECFCGF-WCRBZPEASA-N. The full InChI is InChI=1S/C28H37FN4O3/c1-19-16-31(17-20(2)33(19)28(35)36)18-22-4-6-23(7-5-22)21(3)27(34)32-14-12-26(13-15-32)30-25-10-8-24(29)9-11-25/h4-11,19-21,26,30H,12-18H2,1-3H3,(H,35,36)/t19-,20+,21?.
What are the key properties of (2S,6R)-4-[[4-[1-[4-(4-fluoroanilino)piperidin-1-yl]-1-oxopropan-2-yl]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid?
(2S,6R)-4-[[4-[1-[4-(4-fluoroanilino)piperidin-1-yl]-1-oxopropan-2-yl]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid has a molecular weight of 496.63 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-[[4-[1-[4-(4-fluoroanilino)piperidin-1-yl]-1-oxopropan-2-yl]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 68947385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).