(2R)-1-[(3R,4R)-4-[1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]-3-methylpiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one

C21H24ClF3N4O2 — CID 131964104

IUPAC(2R)-1-[(3R,4R)-4-[1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]-3-methylpiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
SMILESC[C@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)CC[C@H]1C1(c2nc(-c3ccc(Cl)cc3)n[nH]2)CC1
InChIInChI=1S/C21H24ClF3N4O2/c1-12-11-29(18(30)19(2,31)21(23,24)25)10-7-15(12)20(8-9-20)17-26-16(27-28-17)13-3-5-14(22)6-4-13/h3-6,12,15,31H,7-11H2,1-2H3,(H,26,27,28)/t12-,15+,19+/m0/s1
InChIKeyQEPUMDUHLBGUMZ-IOHHAYIISA-N
MW456.90 g/mol
LogP3.95
Rot. Bonds4

About (2R)-1-[(3R,4R)-4-[1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]-3-methylpiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one

(2R)-1-[(3R,4R)-4-[1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]-3-methylpiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one (PubChem CID 131964104) has the molecular formula C21H24ClF3N4O2 and a molecular weight of 456.90 g/mol. Its IUPAC name is (2R)-1-[(3R,4R)-4-[1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]-3-methylpiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[(3R,4R)-4-[1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]-3-methylpiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
PubChem CID131964104
Molecular FormulaC21H24ClF3N4O2
Molecular Weight456.90 g/mol
Exact Mass456.15
IUPAC Name(2R)-1-[(3R,4R)-4-[1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]-3-methylpiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
SMILESC[C@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)CC[C@H]1C1(c2nc(-c3ccc(Cl)cc3)n[nH]2)CC1
InChIInChI=1S/C21H24ClF3N4O2/c1-12-11-29(18(30)19(2,31)21(23,24)25)10-7-15(12)20(8-9-20)17-26-16(27-28-17)13-3-5-14(22)6-4-13/h3-6,12,15,31H,7-11H2,1-2H3,(H,26,27,28)/t12-,15+,19+/m0/s1
InChIKeyQEPUMDUHLBGUMZ-IOHHAYIISA-N
XLogP3.95
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.90
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-1-[(3R,4R)-4-[1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]-3-methylpiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3R,4R)-4-[1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]-3-methylpiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of (2R)-1-[(3R,4R)-4-[1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]-3-methylpiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one (CID 131964104) is (2R)-1-[(3R,4R)-4-[1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]-3-methylpiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for (2R)-1-[(3R,4R)-4-[1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]-3-methylpiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for (2R)-1-[(3R,4R)-4-[1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]-3-methylpiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one is C[C@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)CC[C@H]1C1(c2nc(-c3ccc(Cl)cc3)n[nH]2)CC1.
What is the InChIKey of (2R)-1-[(3R,4R)-4-[1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]-3-methylpiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The InChIKey is QEPUMDUHLBGUMZ-IOHHAYIISA-N. The full InChI is InChI=1S/C21H24ClF3N4O2/c1-12-11-29(18(30)19(2,31)21(23,24)25)10-7-15(12)20(8-9-20)17-26-16(27-28-17)13-3-5-14(22)6-4-13/h3-6,12,15,31H,7-11H2,1-2H3,(H,26,27,28)/t12-,15+,19+/m0/s1.
What are the key properties of (2R)-1-[(3R,4R)-4-[1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]-3-methylpiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
(2R)-1-[(3R,4R)-4-[1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]-3-methylpiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one has a molecular weight of 456.90 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3R,4R)-4-[1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]-3-methylpiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 131964104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).