(3S)-1-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid

C15H14ClFN4O3 — CID 120514208

IUPAC(3S)-1-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)c2cn(-c3cccc(Cl)c3F)nn2)C1
InChIInChI=1S/C15H14ClFN4O3/c16-10-4-1-5-12(13(10)17)21-8-11(18-19-21)14(22)20-6-2-3-9(7-20)15(23)24/h1,4-5,8-9H,2-3,6-7H2,(H,23,24)/t9-/m0/s1
InChIKeyODTAMYYFEOTRHK-VIFPVBQESA-N
MW352.75 g/mol
LogP2.00
Rot. Bonds3

About (3S)-1-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid

(3S)-1-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid (PubChem CID 120514208) has the molecular formula C15H14ClFN4O3 and a molecular weight of 352.75 g/mol. Its IUPAC name is (3S)-1-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid
PubChem CID120514208
Molecular FormulaC15H14ClFN4O3
Molecular Weight352.75 g/mol
Exact Mass352.07
IUPAC Name(3S)-1-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)c2cn(-c3cccc(Cl)c3F)nn2)C1
InChIInChI=1S/C15H14ClFN4O3/c16-10-4-1-5-12(13(10)17)21-8-11(18-19-21)14(22)20-6-2-3-9(7-20)15(23)24/h1,4-5,8-9H,2-3,6-7H2,(H,23,24)/t9-/m0/s1
InChIKeyODTAMYYFEOTRHK-VIFPVBQESA-N
XLogP2.00
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.75
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-chloro-2-fluorophenyl)triazol-4-yl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 84596516
(3S)-1-(1-phenyltriazole-4-carbonyl)piperidine-3-carboxylic acid
CID 119113549
[1-(3-chloro-2-fluorophenyl)triazol-4-yl]-(1,4-thiazepan-4-yl)methanone
CID 84596329
(2S)-1-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]pyrrolidine-2-carboxamide
CID 97337027
1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylic acid
CID 81266012
1-[1-(3-nitrophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119167190
[1-(2-chlorophenyl)triazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561385
1-(3-chloro-2-fluorophenyl)-N-[2-(hydroxymethyl)cyclopentyl]triazole-4-carboxamide
CID 75445547
(3S)-1-[1-(azetidin-3-yl)triazole-4-carbonyl]piperidine-3-carboxylic acid
CID 81126368
4-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3-methylpiperazin-2-one
CID 75516346
1-[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]piperidine-3-carboxylic acid
CID 75469060
[1-(3-chloro-4-fluorophenyl)triazol-4-yl]-piperidin-1-ylmethanone
CID 168865679

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid (CID 120514208) is (3S)-1-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)c2cn(-c3cccc(Cl)c3F)nn2)C1.
What is the InChIKey of (3S)-1-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is ODTAMYYFEOTRHK-VIFPVBQESA-N. The full InChI is InChI=1S/C15H14ClFN4O3/c16-10-4-1-5-12(13(10)17)21-8-11(18-19-21)14(22)20-6-2-3-9(7-20)15(23)24/h1,4-5,8-9H,2-3,6-7H2,(H,23,24)/t9-/m0/s1.
What are the key properties of (3S)-1-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid?
(3S)-1-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 352.75 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 120514208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).