(6-fluoro-1H-benzimidazol-2-yl)-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

C16H17FN6O — CID 99932216

IUPAC(6-fluoro-1H-benzimidazol-2-yl)-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCc1nc([C@H]2CCCN(C(=O)c3nc4ccc(F)cc4[nH]3)C2)n[nH]1
InChIInChI=1S/C16H17FN6O/c1-9-18-14(22-21-9)10-3-2-6-23(8-10)16(24)15-19-12-5-4-11(17)7-13(12)20-15/h4-5,7,10H,2-3,6,8H2,1H3,(H,19,20)(H,18,21,22)/t10-/m0/s1
InChIKeyRUCYKTZUIPQDER-JTQLQIEISA-N
MW328.35 g/mol
LogP2.15
Rot. Bonds2

About (6-fluoro-1H-benzimidazol-2-yl)-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

(6-fluoro-1H-benzimidazol-2-yl)-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (PubChem CID 99932216) has the molecular formula C16H17FN6O and a molecular weight of 328.35 g/mol. Its IUPAC name is (6-fluoro-1H-benzimidazol-2-yl)-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(6-fluoro-1H-benzimidazol-2-yl)-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
PubChem CID99932216
Molecular FormulaC16H17FN6O
Molecular Weight328.35 g/mol
Exact Mass328.14
IUPAC Name(6-fluoro-1H-benzimidazol-2-yl)-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCc1nc([C@H]2CCCN(C(=O)c3nc4ccc(F)cc4[nH]3)C2)n[nH]1
InChIInChI=1S/C16H17FN6O/c1-9-18-14(22-21-9)10-3-2-6-23(8-10)16(24)15-19-12-5-4-11(17)7-13(12)20-15/h4-5,7,10H,2-3,6,8H2,1H3,(H,19,20)(H,18,21,22)/t10-/m0/s1
InChIKeyRUCYKTZUIPQDER-JTQLQIEISA-N
XLogP2.15
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(6-fluoro-1H-benzimidazol-2-yl)-[3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 110245120
(4-fluoro-2-hydroxyphenyl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 128721430
(2-hydroxyphenyl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 71917923
(5-bromothiophen-3-yl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 127476732
[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(3-naphthalen-2-yl-1H-pyrazol-5-yl)methanone
CID 154842099
[2-(dimethylamino)phenyl]-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 86284052
[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 154841705
ethyl N-[[(3S,4S)-1-(6-fluoro-1H-benzimidazole-2-carbonyl)-3-hydroxypiperidin-4-yl]methyl]carbamate
CID 56894443
[3-[5-[(2-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(6-fluoro-1H-benzimidazol-2-yl)methanone
CID 127249514
6-[3-[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]-1H-pyrazin-2-one
CID 125437684
(6-fluoro-1H-benzimidazol-2-yl)-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 95801716
3,4-dihydro-1H-isochromen-6-yl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 166244317

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-1H-benzimidazol-2-yl)-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The IUPAC name of (6-fluoro-1H-benzimidazol-2-yl)-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (CID 99932216) is (6-fluoro-1H-benzimidazol-2-yl)-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (6-fluoro-1H-benzimidazol-2-yl)-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for (6-fluoro-1H-benzimidazol-2-yl)-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is Cc1nc([C@H]2CCCN(C(=O)c3nc4ccc(F)cc4[nH]3)C2)n[nH]1.
What is the InChIKey of (6-fluoro-1H-benzimidazol-2-yl)-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The InChIKey is RUCYKTZUIPQDER-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17FN6O/c1-9-18-14(22-21-9)10-3-2-6-23(8-10)16(24)15-19-12-5-4-11(17)7-13(12)20-15/h4-5,7,10H,2-3,6,8H2,1H3,(H,19,20)(H,18,21,22)/t10-/m0/s1.
What are the key properties of (6-fluoro-1H-benzimidazol-2-yl)-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
(6-fluoro-1H-benzimidazol-2-yl)-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone has a molecular weight of 328.35 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-1H-benzimidazol-2-yl)-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 99932216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).