[(1S)-1-(2-fluorophenyl)-2,2-dimethylcyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone

C18H22FN5O — CID 126435289

IUPAC[(1S)-1-(2-fluorophenyl)-2,2-dimethylcyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone
SMILESCC1(C)C[C@@]1(C(=O)N1CCN(c2ncn[nH]2)CC1)c1ccccc1F
InChIInChI=1S/C18H22FN5O/c1-17(2)11-18(17,13-5-3-4-6-14(13)19)15(25)23-7-9-24(10-8-23)16-20-12-21-22-16/h3-6,12H,7-11H2,1-2H3,(H,20,21,22)/t18-/m0/s1
InChIKeyHFYOPDRZEIXQRN-SFHVURJKSA-N
MW343.41 g/mol
LogP1.96
Rot. Bonds3

About [(1S)-1-(2-fluorophenyl)-2,2-dimethylcyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone

[(1S)-1-(2-fluorophenyl)-2,2-dimethylcyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone (PubChem CID 126435289) has the molecular formula C18H22FN5O and a molecular weight of 343.41 g/mol. Its IUPAC name is [(1S)-1-(2-fluorophenyl)-2,2-dimethylcyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1S)-1-(2-fluorophenyl)-2,2-dimethylcyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone
PubChem CID126435289
Molecular FormulaC18H22FN5O
Molecular Weight343.41 g/mol
Exact Mass343.18
IUPAC Name[(1S)-1-(2-fluorophenyl)-2,2-dimethylcyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone
SMILESCC1(C)C[C@@]1(C(=O)N1CCN(c2ncn[nH]2)CC1)c1ccccc1F
InChIInChI=1S/C18H22FN5O/c1-17(2)11-18(17,13-5-3-4-6-14(13)19)15(25)23-7-9-24(10-8-23)16-20-12-21-22-16/h3-6,12H,7-11H2,1-2H3,(H,20,21,22)/t18-/m0/s1
InChIKeyHFYOPDRZEIXQRN-SFHVURJKSA-N
XLogP1.96
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-1-(2-fluorophenyl)-2,2-dimethylcyclopropyl]-(3-hydroxyazetidin-1-yl)methanone
CID 99943550
4-[1-[(1S)-1-(2-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]piperidin-4-yl]-1H-pyrimidin-6-one
CID 136883249
3-(1-methylpyrrol-2-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one
CID 118789724
2-ethylsulfanyl-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone
CID 118769757
3-(1-methylpiperidin-4-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one
CID 118794592
1-methyl-3-phenylmethoxy-2-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]pyridin-4-one
CID 157014373
(5-cyclohexyl-1H-pyrazol-4-yl)-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone
CID 118765935
N-(2-fluoro-5-methylphenyl)-2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]acetamide
CID 91837123
[4-(2-fluorophenyl)piperazin-1-yl]-(3-methylpiperidin-3-yl)methanone
CID 119946056
N-[(2R)-2-phenyl-2-piperidin-1-ylethyl]-4-(1H-1,2,4-triazol-5-yl)piperazine-1-carboxamide
CID 126429262
1-[1-[2-oxo-2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethyl]indol-3-yl]butan-1-one
CID 119067475
4-methyl-1-(1-phenylethyl)-3-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]pyridin-2-one
CID 172664690

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-fluorophenyl)-2,2-dimethylcyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone?
The IUPAC name of [(1S)-1-(2-fluorophenyl)-2,2-dimethylcyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone (CID 126435289) is [(1S)-1-(2-fluorophenyl)-2,2-dimethylcyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [(1S)-1-(2-fluorophenyl)-2,2-dimethylcyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone?
The canonical SMILES for [(1S)-1-(2-fluorophenyl)-2,2-dimethylcyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone is CC1(C)C[C@@]1(C(=O)N1CCN(c2ncn[nH]2)CC1)c1ccccc1F.
What is the InChIKey of [(1S)-1-(2-fluorophenyl)-2,2-dimethylcyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone?
The InChIKey is HFYOPDRZEIXQRN-SFHVURJKSA-N. The full InChI is InChI=1S/C18H22FN5O/c1-17(2)11-18(17,13-5-3-4-6-14(13)19)15(25)23-7-9-24(10-8-23)16-20-12-21-22-16/h3-6,12H,7-11H2,1-2H3,(H,20,21,22)/t18-/m0/s1.
What are the key properties of [(1S)-1-(2-fluorophenyl)-2,2-dimethylcyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone?
[(1S)-1-(2-fluorophenyl)-2,2-dimethylcyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone has a molecular weight of 343.41 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-fluorophenyl)-2,2-dimethylcyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 126435289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).