3-[3-[(4-cyanophenyl)carbamoylamino]-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid

C25H27F3N4O3 — CID 156782468

IUPAC3-[3-[(4-cyanophenyl)carbamoylamino]-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid
SMILESCC1CC(C)CN(c2ccc(C(CC(=O)O)C(F)(F)F)cc2NC(=O)Nc2ccc(C#N)cc2)C1
InChIInChI=1S/C25H27F3N4O3/c1-15-9-16(2)14-32(13-15)22-8-5-18(20(11-23(33)34)25(26,27)28)10-21(22)31-24(35)30-19-6-3-17(12-29)4-7-19/h3-8,10,15-16,20H,9,11,13-14H2,1-2H3,(H,33,34)(H2,30,31,35)
InChIKeyRAPAUYVEJJSOQF-UHFFFAOYSA-N
MW488.51 g/mol
LogP5.81
Rot. Bonds6

About 3-[3-[(4-cyanophenyl)carbamoylamino]-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid

3-[3-[(4-cyanophenyl)carbamoylamino]-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid (PubChem CID 156782468) has the molecular formula C25H27F3N4O3 and a molecular weight of 488.51 g/mol. Its IUPAC name is 3-[3-[(4-cyanophenyl)carbamoylamino]-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-[3-[(4-cyanophenyl)carbamoylamino]-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid
PubChem CID156782468
Molecular FormulaC25H27F3N4O3
Molecular Weight488.51 g/mol
Exact Mass488.20
IUPAC Name3-[3-[(4-cyanophenyl)carbamoylamino]-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid
SMILESCC1CC(C)CN(c2ccc(C(CC(=O)O)C(F)(F)F)cc2NC(=O)Nc2ccc(C#N)cc2)C1
InChIInChI=1S/C25H27F3N4O3/c1-15-9-16(2)14-32(13-15)22-8-5-18(20(11-23(33)34)25(26,27)28)10-21(22)31-24(35)30-19-6-3-17(12-29)4-7-19/h3-8,10,15-16,20H,9,11,13-14H2,1-2H3,(H,33,34)(H2,30,31,35)
InChIKeyRAPAUYVEJJSOQF-UHFFFAOYSA-N
XLogP5.81
TPSA105.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.51
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-cyanophenyl)carbamoylamino]-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-[3-[(4-cyanophenyl)carbamoylamino]-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid (CID 156782468) is 3-[3-[(4-cyanophenyl)carbamoylamino]-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-[3-[(4-cyanophenyl)carbamoylamino]-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-[3-[(4-cyanophenyl)carbamoylamino]-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid is CC1CC(C)CN(c2ccc(C(CC(=O)O)C(F)(F)F)cc2NC(=O)Nc2ccc(C#N)cc2)C1.
What is the InChIKey of 3-[3-[(4-cyanophenyl)carbamoylamino]-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid?
The InChIKey is RAPAUYVEJJSOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O3/c1-15-9-16(2)14-32(13-15)22-8-5-18(20(11-23(33)34)25(26,27)28)10-21(22)31-24(35)30-19-6-3-17(12-29)4-7-19/h3-8,10,15-16,20H,9,11,13-14H2,1-2H3,(H,33,34)(H2,30,31,35).
What are the key properties of 3-[3-[(4-cyanophenyl)carbamoylamino]-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid?
3-[3-[(4-cyanophenyl)carbamoylamino]-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid has a molecular weight of 488.51 g/mol, XLogP of 5.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-cyanophenyl)carbamoylamino]-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 156782468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).