(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R,4R)-3-methyl-4-[1-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]piperidin-1-yl]propan-1-one

C22H27F3N4O2 — CID 131964107

IUPAC(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R,4R)-3-methyl-4-[1-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]piperidin-1-yl]propan-1-one
SMILESCc1ccc(-c2n[nH]c(C3([C@@H]4CCN(C(=O)[C@@](C)(O)C(F)(F)F)C[C@@H]4C)CC3)n2)cc1
InChIInChI=1S/C22H27F3N4O2/c1-13-4-6-15(7-5-13)17-26-18(28-27-17)21(9-10-21)16-8-11-29(12-14(16)2)19(30)20(3,31)22(23,24)25/h4-7,14,16,31H,8-12H2,1-3H3,(H,26,27,28)/t14-,16+,20+/m0/s1
InChIKeySJVBEWHOCOBWQP-YYFZDKIDSA-N
MW436.48 g/mol
LogP3.61
Rot. Bonds4

About (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R,4R)-3-methyl-4-[1-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]piperidin-1-yl]propan-1-one

(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R,4R)-3-methyl-4-[1-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]piperidin-1-yl]propan-1-one (PubChem CID 131964107) has the molecular formula C22H27F3N4O2 and a molecular weight of 436.48 g/mol. Its IUPAC name is (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R,4R)-3-methyl-4-[1-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R,4R)-3-methyl-4-[1-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]piperidin-1-yl]propan-1-one
PubChem CID131964107
Molecular FormulaC22H27F3N4O2
Molecular Weight436.48 g/mol
Exact Mass436.21
IUPAC Name(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R,4R)-3-methyl-4-[1-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]piperidin-1-yl]propan-1-one
SMILESCc1ccc(-c2n[nH]c(C3([C@@H]4CCN(C(=O)[C@@](C)(O)C(F)(F)F)C[C@@H]4C)CC3)n2)cc1
InChIInChI=1S/C22H27F3N4O2/c1-13-4-6-15(7-5-13)17-26-18(28-27-17)21(9-10-21)16-8-11-29(12-14(16)2)19(30)20(3,31)22(23,24)25/h4-7,14,16,31H,8-12H2,1-3H3,(H,26,27,28)/t14-,16+,20+/m0/s1
InChIKeySJVBEWHOCOBWQP-YYFZDKIDSA-N
XLogP3.61
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R,4R)-3-methyl-4-[1-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]piperidin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R,4R)-3-methyl-4-[1-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]piperidin-1-yl]propan-1-one?
The IUPAC name of (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R,4R)-3-methyl-4-[1-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]piperidin-1-yl]propan-1-one (CID 131964107) is (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R,4R)-3-methyl-4-[1-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R,4R)-3-methyl-4-[1-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R,4R)-3-methyl-4-[1-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]piperidin-1-yl]propan-1-one is Cc1ccc(-c2n[nH]c(C3([C@@H]4CCN(C(=O)[C@@](C)(O)C(F)(F)F)C[C@@H]4C)CC3)n2)cc1.
What is the InChIKey of (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R,4R)-3-methyl-4-[1-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]piperidin-1-yl]propan-1-one?
The InChIKey is SJVBEWHOCOBWQP-YYFZDKIDSA-N. The full InChI is InChI=1S/C22H27F3N4O2/c1-13-4-6-15(7-5-13)17-26-18(28-27-17)21(9-10-21)16-8-11-29(12-14(16)2)19(30)20(3,31)22(23,24)25/h4-7,14,16,31H,8-12H2,1-3H3,(H,26,27,28)/t14-,16+,20+/m0/s1.
What are the key properties of (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R,4R)-3-methyl-4-[1-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]piperidin-1-yl]propan-1-one?
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R,4R)-3-methyl-4-[1-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]piperidin-1-yl]propan-1-one has a molecular weight of 436.48 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R,4R)-3-methyl-4-[1-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]cyclopropyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 131964107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).