2-[1-[1,2-difluoro-4-[4-(2-methylpropyl)pyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetic acid

C21H27F2N3O2 — CID 172858004

IUPAC2-[1-[1,2-difluoro-4-[4-(2-methylpropyl)pyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetic acid
SMILESCC(C)Cc1ccnc(C2=CCC(F)(N3CCC(CC(=O)O)CC3)C(F)=C2)n1
InChIInChI=1S/C21H27F2N3O2/c1-14(2)11-17-4-8-24-20(25-17)16-3-7-21(23,18(22)13-16)26-9-5-15(6-10-26)12-19(27)28/h3-4,8,13-15H,5-7,9-12H2,1-2H3,(H,27,28)
InChIKeyYYYUKMWDKOMCAI-UHFFFAOYSA-N
MW391.46 g/mol
LogP4.17
Rot. Bonds6

About 2-[1-[1,2-difluoro-4-[4-(2-methylpropyl)pyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetic acid

2-[1-[1,2-difluoro-4-[4-(2-methylpropyl)pyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetic acid (PubChem CID 172858004) has the molecular formula C21H27F2N3O2 and a molecular weight of 391.46 g/mol. Its IUPAC name is 2-[1-[1,2-difluoro-4-[4-(2-methylpropyl)pyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[1,2-difluoro-4-[4-(2-methylpropyl)pyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetic acid
PubChem CID172858004
Molecular FormulaC21H27F2N3O2
Molecular Weight391.46 g/mol
Exact Mass391.21
IUPAC Name2-[1-[1,2-difluoro-4-[4-(2-methylpropyl)pyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetic acid
SMILESCC(C)Cc1ccnc(C2=CCC(F)(N3CCC(CC(=O)O)CC3)C(F)=C2)n1
InChIInChI=1S/C21H27F2N3O2/c1-14(2)11-17-4-8-24-20(25-17)16-3-7-21(23,18(22)13-16)26-9-5-15(6-10-26)12-19(27)28/h3-4,8,13-15H,5-7,9-12H2,1-2H3,(H,27,28)
InChIKeyYYYUKMWDKOMCAI-UHFFFAOYSA-N
XLogP4.17
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1,2-difluoro-4-[4-(2-methylpropyl)pyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[1,2-difluoro-4-[4-(2-methylpropyl)pyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetic acid (CID 172858004) is 2-[1-[1,2-difluoro-4-[4-(2-methylpropyl)pyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[1,2-difluoro-4-[4-(2-methylpropyl)pyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[1,2-difluoro-4-[4-(2-methylpropyl)pyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetic acid is CC(C)Cc1ccnc(C2=CCC(F)(N3CCC(CC(=O)O)CC3)C(F)=C2)n1.
What is the InChIKey of 2-[1-[1,2-difluoro-4-[4-(2-methylpropyl)pyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetic acid?
The InChIKey is YYYUKMWDKOMCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N3O2/c1-14(2)11-17-4-8-24-20(25-17)16-3-7-21(23,18(22)13-16)26-9-5-15(6-10-26)12-19(27)28/h3-4,8,13-15H,5-7,9-12H2,1-2H3,(H,27,28).
What are the key properties of 2-[1-[1,2-difluoro-4-[4-(2-methylpropyl)pyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetic acid?
2-[1-[1,2-difluoro-4-[4-(2-methylpropyl)pyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetic acid has a molecular weight of 391.46 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1,2-difluoro-4-[4-(2-methylpropyl)pyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 172858004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).