2-[4-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid

C15H21F3N4O2 — CID 67364146

IUPAC2-[4-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid
SMILESCCC1(CCNC(=O)O)CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C15H21F3N4O2/c1-2-14(4-8-20-13(23)24)5-9-22(10-6-14)12-19-7-3-11(21-12)15(16,17)18/h3,7,20H,2,4-6,8-10H2,1H3,(H,23,24)
InChIKeyDVCGXMGJETXQTN-UHFFFAOYSA-N
MW346.35 g/mol
LogP3.15
Rot. Bonds5

About 2-[4-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid

2-[4-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid (PubChem CID 67364146) has the molecular formula C15H21F3N4O2 and a molecular weight of 346.35 g/mol. Its IUPAC name is 2-[4-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[4-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid
PubChem CID67364146
Molecular FormulaC15H21F3N4O2
Molecular Weight346.35 g/mol
Exact Mass346.16
IUPAC Name2-[4-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid
SMILESCCC1(CCNC(=O)O)CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C15H21F3N4O2/c1-2-14(4-8-20-13(23)24)5-9-22(10-6-14)12-19-7-3-11(21-12)15(16,17)18/h3,7,20H,2,4-6,8-10H2,1H3,(H,23,24)
InChIKeyDVCGXMGJETXQTN-UHFFFAOYSA-N
XLogP3.15
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid?
The IUPAC name of 2-[4-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid (CID 67364146) is 2-[4-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[4-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid?
The canonical SMILES for 2-[4-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid is CCC1(CCNC(=O)O)CCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of 2-[4-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid?
The InChIKey is DVCGXMGJETXQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O2/c1-2-14(4-8-20-13(23)24)5-9-22(10-6-14)12-19-7-3-11(21-12)15(16,17)18/h3,7,20H,2,4-6,8-10H2,1H3,(H,23,24).
What are the key properties of 2-[4-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid?
2-[4-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid has a molecular weight of 346.35 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid is sourced from PubChem (CID 67364146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).