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

C21H25F3N4O2 — CID 131964090

IUPAC(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3S,4S)-3-methyl-4-[1-(3-phenyl-1H-1,2,4-triazol-5-yl)cyclopropyl]piperidin-1-yl]propan-1-one
SMILESC[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)CC[C@@H]1C1(c2nc(-c3ccccc3)n[nH]2)CC1
InChIInChI=1S/C21H25F3N4O2/c1-13-12-28(18(29)19(2,30)21(22,23)24)11-8-15(13)20(9-10-20)17-25-16(26-27-17)14-6-4-3-5-7-14/h3-7,13,15,30H,8-12H2,1-2H3,(H,25,26,27)/t13-,15+,19-/m1/s1
InChIKeySARBZSHZVJZGBG-FRIZHTMISA-N
MW422.45 g/mol
LogP3.30
Rot. Bonds4

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

(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3S,4S)-3-methyl-4-[1-(3-phenyl-1H-1,2,4-triazol-5-yl)cyclopropyl]piperidin-1-yl]propan-1-one (PubChem CID 131964090) has the molecular formula C21H25F3N4O2 and a molecular weight of 422.45 g/mol. Its IUPAC name is (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3S,4S)-3-methyl-4-[1-(3-phenyl-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-[(3S,4S)-3-methyl-4-[1-(3-phenyl-1H-1,2,4-triazol-5-yl)cyclopropyl]piperidin-1-yl]propan-1-one
PubChem CID131964090
Molecular FormulaC21H25F3N4O2
Molecular Weight422.45 g/mol
Exact Mass422.19
IUPAC Name(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3S,4S)-3-methyl-4-[1-(3-phenyl-1H-1,2,4-triazol-5-yl)cyclopropyl]piperidin-1-yl]propan-1-one
SMILESC[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)CC[C@@H]1C1(c2nc(-c3ccccc3)n[nH]2)CC1
InChIInChI=1S/C21H25F3N4O2/c1-13-12-28(18(29)19(2,30)21(22,23)24)11-8-15(13)20(9-10-20)17-25-16(26-27-17)14-6-4-3-5-7-14/h3-7,13,15,30H,8-12H2,1-2H3,(H,25,26,27)/t13-,15+,19-/m1/s1
InChIKeySARBZSHZVJZGBG-FRIZHTMISA-N
XLogP3.30
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3S,4S)-3-methyl-4-[1-(3-phenyl-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-[(3S,4S)-3-methyl-4-[1-(3-phenyl-1H-1,2,4-triazol-5-yl)cyclopropyl]piperidin-1-yl]propan-1-one (CID 131964090) is (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3S,4S)-3-methyl-4-[1-(3-phenyl-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-[(3S,4S)-3-methyl-4-[1-(3-phenyl-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-[(3S,4S)-3-methyl-4-[1-(3-phenyl-1H-1,2,4-triazol-5-yl)cyclopropyl]piperidin-1-yl]propan-1-one is C[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)CC[C@@H]1C1(c2nc(-c3ccccc3)n[nH]2)CC1.
What is the InChIKey of (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3S,4S)-3-methyl-4-[1-(3-phenyl-1H-1,2,4-triazol-5-yl)cyclopropyl]piperidin-1-yl]propan-1-one?
The InChIKey is SARBZSHZVJZGBG-FRIZHTMISA-N. The full InChI is InChI=1S/C21H25F3N4O2/c1-13-12-28(18(29)19(2,30)21(22,23)24)11-8-15(13)20(9-10-20)17-25-16(26-27-17)14-6-4-3-5-7-14/h3-7,13,15,30H,8-12H2,1-2H3,(H,25,26,27)/t13-,15+,19-/m1/s1.
What are the key properties of (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3S,4S)-3-methyl-4-[1-(3-phenyl-1H-1,2,4-triazol-5-yl)cyclopropyl]piperidin-1-yl]propan-1-one?
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3S,4S)-3-methyl-4-[1-(3-phenyl-1H-1,2,4-triazol-5-yl)cyclopropyl]piperidin-1-yl]propan-1-one has a molecular weight of 422.45 g/mol, XLogP of 3.30, 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-[(3S,4S)-3-methyl-4-[1-(3-phenyl-1H-1,2,4-triazol-5-yl)cyclopropyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 131964090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).