(2-fluorophenyl)-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone

C20H26FN5O — CID 95871403

IUPAC(2-fluorophenyl)-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
SMILESCn1c(CN2CCCC2)nnc1[C@H]1CCCN(C(=O)c2ccccc2F)C1
InChIInChI=1S/C20H26FN5O/c1-24-18(14-25-10-4-5-11-25)22-23-19(24)15-7-6-12-26(13-15)20(27)16-8-2-3-9-17(16)21/h2-3,8-9,15H,4-7,10-14H2,1H3/t15-/m0/s1
InChIKeyZAEFBTACZPARQJ-HNNXBMFYSA-N
MW371.46 g/mol
LogP2.57
Rot. Bonds4

About (2-fluorophenyl)-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone

(2-fluorophenyl)-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone (PubChem CID 95871403) has the molecular formula C20H26FN5O and a molecular weight of 371.46 g/mol. Its IUPAC name is (2-fluorophenyl)-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
PubChem CID95871403
Molecular FormulaC20H26FN5O
Molecular Weight371.46 g/mol
Exact Mass371.21
IUPAC Name(2-fluorophenyl)-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
SMILESCn1c(CN2CCCC2)nnc1[C@H]1CCCN(C(=O)c2ccccc2F)C1
InChIInChI=1S/C20H26FN5O/c1-24-18(14-25-10-4-5-11-25)22-23-19(24)15-7-6-12-26(13-15)20(27)16-8-2-3-9-17(16)21/h2-3,8-9,15H,4-7,10-14H2,1H3/t15-/m0/s1
InChIKeyZAEFBTACZPARQJ-HNNXBMFYSA-N
XLogP2.57
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 70787878
[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 95863171
(2,3-difluorophenyl)-[(3S)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 95875635
(2-hydroxyphenyl)-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97208763
[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 70763208
(3-methylfuran-2-yl)-[(3R)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 126433602
[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 95873225
(2-fluorophenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 75870704
N-ethyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 70732751
1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyridin-2-ylethanone
CID 70730087
(5-methyl-1,2-oxazol-3-yl)-[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 95872642
(5-methyl-1H-imidazol-4-yl)-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 70775138

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The IUPAC name of (2-fluorophenyl)-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone (CID 95871403) is (2-fluorophenyl)-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2-fluorophenyl)-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2-fluorophenyl)-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone is Cn1c(CN2CCCC2)nnc1[C@H]1CCCN(C(=O)c2ccccc2F)C1.
What is the InChIKey of (2-fluorophenyl)-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The InChIKey is ZAEFBTACZPARQJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26FN5O/c1-24-18(14-25-10-4-5-11-25)22-23-19(24)15-7-6-12-26(13-15)20(27)16-8-2-3-9-17(16)21/h2-3,8-9,15H,4-7,10-14H2,1H3/t15-/m0/s1.
What are the key properties of (2-fluorophenyl)-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
(2-fluorophenyl)-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone has a molecular weight of 371.46 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 95871403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).