(2S)-2-(3,4-difluorophenoxy)-2-phenyl-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone

C21H20F2N4O2 — CID 99805507

IUPAC(2S)-2-(3,4-difluorophenoxy)-2-phenyl-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
SMILESO=C([C@@H](Oc1ccc(F)c(F)c1)c1ccccc1)N1CCC(n2cncn2)CC1
InChIInChI=1S/C21H20F2N4O2/c22-18-7-6-17(12-19(18)23)29-20(15-4-2-1-3-5-15)21(28)26-10-8-16(9-11-26)27-14-24-13-25-27/h1-7,12-14,16,20H,8-11H2/t20-/m0/s1
InChIKeyMTQXZXWKTAMAQN-FQEVSTJZSA-N
MW398.41 g/mol
LogP3.54
Rot. Bonds5

About (2S)-2-(3,4-difluorophenoxy)-2-phenyl-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone

(2S)-2-(3,4-difluorophenoxy)-2-phenyl-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone (PubChem CID 99805507) has the molecular formula C21H20F2N4O2 and a molecular weight of 398.41 g/mol. Its IUPAC name is (2S)-2-(3,4-difluorophenoxy)-2-phenyl-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name(2S)-2-(3,4-difluorophenoxy)-2-phenyl-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
PubChem CID99805507
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC Name(2S)-2-(3,4-difluorophenoxy)-2-phenyl-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
SMILESO=C([C@@H](Oc1ccc(F)c(F)c1)c1ccccc1)N1CCC(n2cncn2)CC1
InChIInChI=1S/C21H20F2N4O2/c22-18-7-6-17(12-19(18)23)29-20(15-4-2-1-3-5-15)21(28)26-10-8-16(9-11-26)27-14-24-13-25-27/h1-7,12-14,16,20H,8-11H2/t20-/m0/s1
InChIKeyMTQXZXWKTAMAQN-FQEVSTJZSA-N
XLogP3.54
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-Methoxyphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 56826325
4-(4-Methoxyphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]butan-1-one
CID 72142989
2-[(3-Methoxyphenyl)methoxy]-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 72143054
2-(3-Ethylphenoxy)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 72143139
2-[4-[6-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]hexoxy]phenyl]-N-hydroxyacetamide
CID 164629002
(10S,15R)-19-methyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 164634664
2-(4-chlorophenoxy)-1-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2-methyl-5-(1,2,4-triazol-1-ylmethyl)piperazin-1-yl]ethanone
CID 11167022
(2R,3R)-2-(2,4-difluorophenyl)-3-[4-(4-fluorophenoxy)piperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 53357801
(2R,3R)-2-(2,4-difluorophenyl)-3-(4-phenoxypiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 53357802
(2R,3R)-2-(2,4-difluorophenyl)-3-[4-(2-fluorophenoxy)piperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 53357803
(2R,3R)-2-(2,4-difluorophenyl)-3-[4-(3-fluorophenoxy)piperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 53357924
1-[(2S)-4-benzyl-1-[2-(1,2,4-triazol-1-yl)acetyl]piperazin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone
CID 58522937

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-difluorophenoxy)-2-phenyl-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone?
The IUPAC name of (2S)-2-(3,4-difluorophenoxy)-2-phenyl-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone (CID 99805507) is (2S)-2-(3,4-difluorophenoxy)-2-phenyl-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for (2S)-2-(3,4-difluorophenoxy)-2-phenyl-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone?
The canonical SMILES for (2S)-2-(3,4-difluorophenoxy)-2-phenyl-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone is O=C([C@@H](Oc1ccc(F)c(F)c1)c1ccccc1)N1CCC(n2cncn2)CC1.
What is the InChIKey of (2S)-2-(3,4-difluorophenoxy)-2-phenyl-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone?
The InChIKey is MTQXZXWKTAMAQN-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c22-18-7-6-17(12-19(18)23)29-20(15-4-2-1-3-5-15)21(28)26-10-8-16(9-11-26)27-14-24-13-25-27/h1-7,12-14,16,20H,8-11H2/t20-/m0/s1.
What are the key properties of (2S)-2-(3,4-difluorophenoxy)-2-phenyl-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone?
(2S)-2-(3,4-difluorophenoxy)-2-phenyl-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone has a molecular weight of 398.41 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-difluorophenoxy)-2-phenyl-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 99805507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).