(3R)-N-(5-bromo-2-methylphenyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidine-1-carboxamide

C18H22BrN5O — CID 97253612

IUPAC(3R)-N-(5-bromo-2-methylphenyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidine-1-carboxamide
SMILESCc1ccc(Br)cc1NC(=O)N1CCC[C@@H](c2nnc3n2CCC3)C1
InChIInChI=1S/C18H22BrN5O/c1-12-6-7-14(19)10-15(12)20-18(25)23-8-2-4-13(11-23)17-22-21-16-5-3-9-24(16)17/h6-7,10,13H,2-5,8-9,11H2,1H3,(H,20,25)/t13-/m1/s1
InChIKeyJHMANANUHGPFEO-CYBMUJFWSA-N
MW404.31 g/mol
LogP3.71
Rot. Bonds2

About (3R)-N-(5-bromo-2-methylphenyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidine-1-carboxamide

(3R)-N-(5-bromo-2-methylphenyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidine-1-carboxamide (PubChem CID 97253612) has the molecular formula C18H22BrN5O and a molecular weight of 404.31 g/mol. Its IUPAC name is (3R)-N-(5-bromo-2-methylphenyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-(5-bromo-2-methylphenyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidine-1-carboxamide
PubChem CID97253612
Molecular FormulaC18H22BrN5O
Molecular Weight404.31 g/mol
Exact Mass403.10
IUPAC Name(3R)-N-(5-bromo-2-methylphenyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidine-1-carboxamide
SMILESCc1ccc(Br)cc1NC(=O)N1CCC[C@@H](c2nnc3n2CCC3)C1
InChIInChI=1S/C18H22BrN5O/c1-12-6-7-14(19)10-15(12)20-18(25)23-8-2-4-13(11-23)17-22-21-16-5-3-9-24(16)17/h6-7,10,13H,2-5,8-9,11H2,1H3,(H,20,25)/t13-/m1/s1
InChIKeyJHMANANUHGPFEO-CYBMUJFWSA-N
XLogP3.71
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-N-(5-bromo-2-methylphenyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidine-1-carboxamide with MolForge

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Related Compounds

N-(3-methylpyridazin-4-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carboxamide
CID 127931159
1-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone
CID 166189095
N-(2-benzylphenyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidine-1-carboxamide
CID 154859060
(3R)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 97219637
(3S)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-(1-propylindol-6-yl)piperidine-1-carboxamide
CID 97253653
2-(4-bromophenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
CID 55556789
2-(4-bromophenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 16583420
2-(4-methylphenyl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 75870725
2-[1-[(5-bromo-2-methylphenyl)carbamoyl]piperidin-4-yl]acetic acid
CID 79611094
2-methyl-2-phenyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
CID 42947527
[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone
CID 47056123
2-[1-[(5-bromo-2-methylphenyl)carbamoyl]azetidin-3-yl]acetic acid
CID 64618820

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(5-bromo-2-methylphenyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidine-1-carboxamide?
The IUPAC name of (3R)-N-(5-bromo-2-methylphenyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidine-1-carboxamide (CID 97253612) is (3R)-N-(5-bromo-2-methylphenyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for (3R)-N-(5-bromo-2-methylphenyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidine-1-carboxamide?
The canonical SMILES for (3R)-N-(5-bromo-2-methylphenyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidine-1-carboxamide is Cc1ccc(Br)cc1NC(=O)N1CCC[C@@H](c2nnc3n2CCC3)C1.
What is the InChIKey of (3R)-N-(5-bromo-2-methylphenyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidine-1-carboxamide?
The InChIKey is JHMANANUHGPFEO-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H22BrN5O/c1-12-6-7-14(19)10-15(12)20-18(25)23-8-2-4-13(11-23)17-22-21-16-5-3-9-24(16)17/h6-7,10,13H,2-5,8-9,11H2,1H3,(H,20,25)/t13-/m1/s1.
What are the key properties of (3R)-N-(5-bromo-2-methylphenyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidine-1-carboxamide?
(3R)-N-(5-bromo-2-methylphenyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidine-1-carboxamide has a molecular weight of 404.31 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(5-bromo-2-methylphenyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 97253612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).