2-(ethylamino)-2-(2-oxoethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid

C14H18F3N5O3 — CID 87799581

IUPAC2-(ethylamino)-2-(2-oxoethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
SMILESCCNC1(CC=O)CN(c2nccc(C(F)(F)F)n2)CCN1C(=O)O
InChIInChI=1S/C14H18F3N5O3/c1-2-19-13(4-8-23)9-21(6-7-22(13)12(24)25)11-18-5-3-10(20-11)14(15,16)17/h3,5,8,19H,2,4,6-7,9H2,1H3,(H,24,25)
InChIKeyCTVQYQFPALGCMJ-UHFFFAOYSA-N
MW361.32 g/mol
LogP1.19
Rot. Bonds5

About 2-(ethylamino)-2-(2-oxoethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid

2-(ethylamino)-2-(2-oxoethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid (PubChem CID 87799581) has the molecular formula C14H18F3N5O3 and a molecular weight of 361.32 g/mol. Its IUPAC name is 2-(ethylamino)-2-(2-oxoethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-(ethylamino)-2-(2-oxoethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
PubChem CID87799581
Molecular FormulaC14H18F3N5O3
Molecular Weight361.32 g/mol
Exact Mass361.14
IUPAC Name2-(ethylamino)-2-(2-oxoethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
SMILESCCNC1(CC=O)CN(c2nccc(C(F)(F)F)n2)CCN1C(=O)O
InChIInChI=1S/C14H18F3N5O3/c1-2-19-13(4-8-23)9-21(6-7-22(13)12(24)25)11-18-5-3-10(20-11)14(15,16)17/h3,5,8,19H,2,4,6-7,9H2,1H3,(H,24,25)
InChIKeyCTVQYQFPALGCMJ-UHFFFAOYSA-N
XLogP1.19
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
CID 64586238
4-(5-ethylpyrimidin-2-yl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid
CID 87799262
2-[3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]oxyacetic acid
CID 102657962
2-(methylamino)-2-(2-oxoethyl)-4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazine-1-carboxylic acid
CID 87798856
3-methyl-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one
CID 56826568
ethyl 4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 155980463
2,2-diethyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide
CID 133496926
2,2,3-trimethyl-N-[[2-methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]morpholin-2-yl]methyl]butanamide
CID 154784022
[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]carbamic acid
CID 67365390
2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid
CID 67364339
[(9aR)-8-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,6,7,9-hexahydropyrazino[2,1-c][1,4]oxazin-9a-yl]methanol
CID 164633560
2-(4-methylsulfonylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidine
CID 36615862

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-2-(2-oxoethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid?
The IUPAC name of 2-(ethylamino)-2-(2-oxoethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid (CID 87799581) is 2-(ethylamino)-2-(2-oxoethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-(ethylamino)-2-(2-oxoethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-(ethylamino)-2-(2-oxoethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid is CCNC1(CC=O)CN(c2nccc(C(F)(F)F)n2)CCN1C(=O)O.
What is the InChIKey of 2-(ethylamino)-2-(2-oxoethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid?
The InChIKey is CTVQYQFPALGCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N5O3/c1-2-19-13(4-8-23)9-21(6-7-22(13)12(24)25)11-18-5-3-10(20-11)14(15,16)17/h3,5,8,19H,2,4,6-7,9H2,1H3,(H,24,25).
What are the key properties of 2-(ethylamino)-2-(2-oxoethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid?
2-(ethylamino)-2-(2-oxoethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid has a molecular weight of 361.32 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-2-(2-oxoethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 87799581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).