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

C14H17F3N4O2 — CID 95550110

IUPAC(2R)-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-/m1/s1
InChIKeyZCEVZNUUJGSIIY-SNVBAGLBSA-N
MW330.31 g/mol
LogP1.24
Rot. Bonds2

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

(2R)-4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazine-2-carboxylic acid (PubChem CID 95550110) has the molecular formula C14H17F3N4O2 and a molecular weight of 330.31 g/mol. Its IUPAC name is (2R)-4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazine-2-carboxylic acid
PubChem CID95550110
Molecular FormulaC14H17F3N4O2
Molecular Weight330.31 g/mol
Exact Mass330.13
IUPAC Name(2R)-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-/m1/s1
InChIKeyZCEVZNUUJGSIIY-SNVBAGLBSA-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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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazine-2-carboxylic acid?
The IUPAC name of (2R)-4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazine-2-carboxylic acid (CID 95550110) is (2R)-4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazine-2-carboxylic acid.
What is the SMILES notation for (2R)-4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazine-2-carboxylic acid?
The canonical SMILES for (2R)-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 (2R)-4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazine-2-carboxylic acid?
The InChIKey is ZCEVZNUUJGSIIY-SNVBAGLBSA-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-/m1/s1.
What are the key properties of (2R)-4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazine-2-carboxylic acid?
(2R)-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 (2R)-4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazine-2-carboxylic acid is sourced from PubChem (CID 95550110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).