(2-amino-2-oxoethyl)-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamic acid

C14H18F3N5O3 — CID 67137685

IUPAC(2-amino-2-oxoethyl)-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamic acid
SMILESNC(=O)CN(CC1CCN(c2nccc(C(F)(F)F)n2)CC1)C(=O)O
InChIInChI=1S/C14H18F3N5O3/c15-14(16,17)10-1-4-19-12(20-10)21-5-2-9(3-6-21)7-22(13(24)25)8-11(18)23/h1,4,9H,2-3,5-8H2,(H2,18,23)(H,24,25)
InChIKeyXZEIFVSYBVQJTH-UHFFFAOYSA-N
MW361.32 g/mol
LogP1.18
Rot. Bonds5

About (2-amino-2-oxoethyl)-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamic acid

(2-amino-2-oxoethyl)-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamic acid (PubChem CID 67137685) has the molecular formula C14H18F3N5O3 and a molecular weight of 361.32 g/mol. Its IUPAC name is (2-amino-2-oxoethyl)-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamic acid.

Molecular Properties

Compound Name(2-amino-2-oxoethyl)-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamic acid
PubChem CID67137685
Molecular FormulaC14H18F3N5O3
Molecular Weight361.32 g/mol
Exact Mass361.14
IUPAC Name(2-amino-2-oxoethyl)-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamic acid
SMILESNC(=O)CN(CC1CCN(c2nccc(C(F)(F)F)n2)CC1)C(=O)O
InChIInChI=1S/C14H18F3N5O3/c15-14(16,17)10-1-4-19-12(20-10)21-5-2-9(3-6-21)7-22(13(24)25)8-11(18)23/h1,4,9H,2-3,5-8H2,(H2,18,23)(H,24,25)
InChIKeyXZEIFVSYBVQJTH-UHFFFAOYSA-N
XLogP1.18
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl)-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamic acid?
The IUPAC name of (2-amino-2-oxoethyl)-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamic acid (CID 67137685) is (2-amino-2-oxoethyl)-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamic acid.
What is the SMILES notation for (2-amino-2-oxoethyl)-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamic acid?
The canonical SMILES for (2-amino-2-oxoethyl)-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamic acid is NC(=O)CN(CC1CCN(c2nccc(C(F)(F)F)n2)CC1)C(=O)O.
What is the InChIKey of (2-amino-2-oxoethyl)-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamic acid?
The InChIKey is XZEIFVSYBVQJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N5O3/c15-14(16,17)10-1-4-19-12(20-10)21-5-2-9(3-6-21)7-22(13(24)25)8-11(18)23/h1,4,9H,2-3,5-8H2,(H2,18,23)(H,24,25).
What are the key properties of (2-amino-2-oxoethyl)-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamic acid?
(2-amino-2-oxoethyl)-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamic acid has a molecular weight of 361.32 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl)-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamic acid is sourced from PubChem (CID 67137685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).