(1-methylpyrazol-3-yl)methyl-[3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propyl]carbamic acid

C19H25F3N6O2 — CID 66661118

IUPAC(1-methylpyrazol-3-yl)methyl-[3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propyl]carbamic acid
SMILESCn1ccc(CN(CCCC2CCN(c3nccc(C(F)(F)F)n3)CC2)C(=O)O)n1
InChIInChI=1S/C19H25F3N6O2/c1-26-10-7-15(25-26)13-28(18(29)30)9-2-3-14-5-11-27(12-6-14)17-23-8-4-16(24-17)19(20,21)22/h4,7-8,10,14H,2-3,5-6,9,11-13H2,1H3,(H,29,30)
InChIKeyCJHNVFUBZHOXKN-UHFFFAOYSA-N
MW426.44 g/mol
LogP3.41
Rot. Bonds7

About (1-methylpyrazol-3-yl)methyl-[3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propyl]carbamic acid

(1-methylpyrazol-3-yl)methyl-[3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propyl]carbamic acid (PubChem CID 66661118) has the molecular formula C19H25F3N6O2 and a molecular weight of 426.44 g/mol. Its IUPAC name is (1-methylpyrazol-3-yl)methyl-[3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propyl]carbamic acid.

Molecular Properties

Compound Name(1-methylpyrazol-3-yl)methyl-[3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propyl]carbamic acid
PubChem CID66661118
Molecular FormulaC19H25F3N6O2
Molecular Weight426.44 g/mol
Exact Mass426.20
IUPAC Name(1-methylpyrazol-3-yl)methyl-[3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propyl]carbamic acid
SMILESCn1ccc(CN(CCCC2CCN(c3nccc(C(F)(F)F)n3)CC2)C(=O)O)n1
InChIInChI=1S/C19H25F3N6O2/c1-26-10-7-15(25-26)13-28(18(29)30)9-2-3-14-5-11-27(12-6-14)17-23-8-4-16(24-17)19(20,21)22/h4,7-8,10,14H,2-3,5-6,9,11-13H2,1H3,(H,29,30)
InChIKeyCJHNVFUBZHOXKN-UHFFFAOYSA-N
XLogP3.41
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-methylpyrazol-3-yl)methyl-[3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propyl]carbamic acid?
The IUPAC name of (1-methylpyrazol-3-yl)methyl-[3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propyl]carbamic acid (CID 66661118) is (1-methylpyrazol-3-yl)methyl-[3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propyl]carbamic acid.
What is the SMILES notation for (1-methylpyrazol-3-yl)methyl-[3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propyl]carbamic acid?
The canonical SMILES for (1-methylpyrazol-3-yl)methyl-[3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propyl]carbamic acid is Cn1ccc(CN(CCCC2CCN(c3nccc(C(F)(F)F)n3)CC2)C(=O)O)n1.
What is the InChIKey of (1-methylpyrazol-3-yl)methyl-[3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propyl]carbamic acid?
The InChIKey is CJHNVFUBZHOXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N6O2/c1-26-10-7-15(25-26)13-28(18(29)30)9-2-3-14-5-11-27(12-6-14)17-23-8-4-16(24-17)19(20,21)22/h4,7-8,10,14H,2-3,5-6,9,11-13H2,1H3,(H,29,30).
What are the key properties of (1-methylpyrazol-3-yl)methyl-[3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propyl]carbamic acid?
(1-methylpyrazol-3-yl)methyl-[3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propyl]carbamic acid has a molecular weight of 426.44 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrazol-3-yl)methyl-[3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propyl]carbamic acid is sourced from PubChem (CID 66661118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).