1-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

C18H22F2N4O — CID 42593959

IUPAC1-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESO=C(CCn1cncn1)N1CCC[C@@H](CCc2c(F)cccc2F)C1
InChIInChI=1S/C18H22F2N4O/c19-16-4-1-5-17(20)15(16)7-6-14-3-2-9-23(11-14)18(25)8-10-24-13-21-12-22-24/h1,4-5,12-14H,2-3,6-11H2/t14-/m0/s1
InChIKeyCFDSKRSSKMBNMT-AWEZNQCLSA-N
MW348.40 g/mol
LogP2.82
Rot. Bonds6

About 1-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

1-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 42593959) has the molecular formula C18H22F2N4O and a molecular weight of 348.40 g/mol. Its IUPAC name is 1-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID42593959
Molecular FormulaC18H22F2N4O
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name1-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESO=C(CCn1cncn1)N1CCC[C@@H](CCc2c(F)cccc2F)C1
InChIInChI=1S/C18H22F2N4O/c19-16-4-1-5-17(20)15(16)7-6-14-3-2-9-23(11-14)18(25)8-10-24-13-21-12-22-24/h1,4-5,12-14H,2-3,6-11H2/t14-/m0/s1
InChIKeyCFDSKRSSKMBNMT-AWEZNQCLSA-N
XLogP2.82
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-3-(2-phenylethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 26394446
N-[(2-fluorophenyl)methyl]-3-[1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidin-3-yl]propanamide
CID 45228791
2-amino-1-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]ethanone
CID 95548860
2-cyclopropyl-1-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]ethanone
CID 25452784
1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone
CID 45237227
1-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 70760398
methyl 5-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-5-oxopentanoate
CID 42508162
4-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutane-1-sulfonamide
CID 95532286
1-[3-(methylaminomethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 61205828
[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 42395196
N-[3-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide
CID 95551093
[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-(3-methylimidazol-4-yl)methanone
CID 56874856

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (CID 42593959) is 1-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is O=C(CCn1cncn1)N1CCC[C@@H](CCc2c(F)cccc2F)C1.
What is the InChIKey of 1-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is CFDSKRSSKMBNMT-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22F2N4O/c19-16-4-1-5-17(20)15(16)7-6-14-3-2-9-23(11-14)18(25)8-10-24-13-21-12-22-24/h1,4-5,12-14H,2-3,6-11H2/t14-/m0/s1.
What are the key properties of 1-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
1-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 348.40 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 42593959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).