(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid

C15H18F3N3O3 — CID 166624296

IUPAC(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@]1(CC2CC2)CN(c2ccnc(C(F)(F)F)n2)CC[C@H]1O
InChIInChI=1S/C15H18F3N3O3/c16-15(17,18)12-19-5-3-11(20-12)21-6-4-10(22)14(8-21,13(23)24)7-9-1-2-9/h3,5,9-10,22H,1-2,4,6-8H2,(H,23,24)/t10-,14-/m1/s1
InChIKeySVLZBMIHAUANPW-QMTHXVAHSA-N
MW345.32 g/mol
LogP1.94
Rot. Bonds4

About (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid

(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid (PubChem CID 166624296) has the molecular formula C15H18F3N3O3 and a molecular weight of 345.32 g/mol. Its IUPAC name is (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid
PubChem CID166624296
Molecular FormulaC15H18F3N3O3
Molecular Weight345.32 g/mol
Exact Mass345.13
IUPAC Name(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@]1(CC2CC2)CN(c2ccnc(C(F)(F)F)n2)CC[C@H]1O
InChIInChI=1S/C15H18F3N3O3/c16-15(17,18)12-19-5-3-11(20-12)21-6-4-10(22)14(8-21,13(23)24)7-9-1-2-9/h3,5,9-10,22H,1-2,4,6-8H2,(H,23,24)/t10-,14-/m1/s1
InChIKeySVLZBMIHAUANPW-QMTHXVAHSA-N
XLogP1.94
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid (CID 166624296) is (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid is O=C(O)[C@]1(CC2CC2)CN(c2ccnc(C(F)(F)F)n2)CC[C@H]1O.
What is the InChIKey of (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid?
The InChIKey is SVLZBMIHAUANPW-QMTHXVAHSA-N. The full InChI is InChI=1S/C15H18F3N3O3/c16-15(17,18)12-19-5-3-11(20-12)21-6-4-10(22)14(8-21,13(23)24)7-9-1-2-9/h3,5,9-10,22H,1-2,4,6-8H2,(H,23,24)/t10-,14-/m1/s1.
What are the key properties of (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid?
(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid has a molecular weight of 345.32 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 166624296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).