(2S)-4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazine-2-carboxylic acid

C14H17F3N4O2 — CID 95550109

IUPAC(2S)-4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2nc3c(c(C(F)(F)F)n2)CCCC3)CCN1
InChIInChI=1S/C14H17F3N4O2/c15-14(16,17)11-8-3-1-2-4-9(8)19-13(20-11)21-6-5-18-10(7-21)12(22)23/h10,18H,1-7H2,(H,22,23)/t10-/m0/s1
InChIKeyZCEVZNUUJGSIIY-JTQLQIEISA-N
MW330.31 g/mol
LogP1.24
Rot. Bonds2

About (2S)-4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazine-2-carboxylic acid

(2S)-4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazine-2-carboxylic acid (PubChem CID 95550109) has the molecular formula C14H17F3N4O2 and a molecular weight of 330.31 g/mol. Its IUPAC name is (2S)-4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazine-2-carboxylic acid
PubChem CID95550109
Molecular FormulaC14H17F3N4O2
Molecular Weight330.31 g/mol
Exact Mass330.13
IUPAC Name(2S)-4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2nc3c(c(C(F)(F)F)n2)CCCC3)CCN1
InChIInChI=1S/C14H17F3N4O2/c15-14(16,17)11-8-3-1-2-4-9(8)19-13(20-11)21-6-5-18-10(7-21)12(22)23/h10,18H,1-7H2,(H,22,23)/t10-/m0/s1
InChIKeyZCEVZNUUJGSIIY-JTQLQIEISA-N
XLogP1.24
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl {4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazin-1-yl}acetate
CID 50964622
4-[4-(Trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazine-2-carboxylic acid
CID 56869921
N-cyclopropyl-4-[4-(trifluoromethyl)-5,6,7,8-tetrahydro-2-quinazolinyl]-2-piperazinecarboxamide
CID 56918333
(3R*,4R*)-4-amino-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-3-ol
CID 70747612
N-[5,6,7,8-Tetrahydro-4-(trifluoromethyl)quinazolin-2-yl]glycine
CID 82192836
2-[[6-methyl-4-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]acetic acid
CID 82192838
2-[[6-ethyl-4-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]acetic acid
CID 82192839
3-[[4-(Trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]propanoic acid
CID 82192922
3-[[6-methyl-4-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]propanoic acid
CID 82192924
4-[[4-(Trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]butanoic acid
CID 82192990
N-Methyl-N-[5,6,7,8-tetrahydro-4-(trifluoromethyl)quinazolin-2-yl]glycine
CID 91926558
(2R)-4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazine-2-carboxylic acid
CID 95550110

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazine-2-carboxylic acid?
The IUPAC name of (2S)-4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazine-2-carboxylic acid (CID 95550109) is (2S)-4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazine-2-carboxylic acid is O=C(O)[C@@H]1CN(c2nc3c(c(C(F)(F)F)n2)CCCC3)CCN1.
What is the InChIKey of (2S)-4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazine-2-carboxylic acid?
The InChIKey is ZCEVZNUUJGSIIY-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17F3N4O2/c15-14(16,17)11-8-3-1-2-4-9(8)19-13(20-11)21-6-5-18-10(7-21)12(22)23/h10,18H,1-7H2,(H,22,23)/t10-/m0/s1.
What are the key properties of (2S)-4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazine-2-carboxylic acid?
(2S)-4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazine-2-carboxylic acid has a molecular weight of 330.31 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazine-2-carboxylic acid is sourced from PubChem (CID 95550109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).