(3S)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

C13H18BrF3N4O — CID 100702073

IUPAC(3S)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESCn1ncc(Br)c1CN1CCC[C@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C13H18BrF3N4O/c1-20-11(10(14)5-19-20)7-21-4-2-3-9(6-21)12(22)18-8-13(15,16)17/h5,9H,2-4,6-8H2,1H3,(H,18,22)/t9-/m0/s1
InChIKeyNPWREPAKPBIVPH-VIFPVBQESA-N
MW383.21 g/mol
LogP2.07
Rot. Bonds4

About (3S)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

(3S)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (PubChem CID 100702073) has the molecular formula C13H18BrF3N4O and a molecular weight of 383.21 g/mol. Its IUPAC name is (3S)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
PubChem CID100702073
Molecular FormulaC13H18BrF3N4O
Molecular Weight383.21 g/mol
Exact Mass382.06
IUPAC Name(3S)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESCn1ncc(Br)c1CN1CCC[C@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C13H18BrF3N4O/c1-20-11(10(14)5-19-20)7-21-4-2-3-9(6-21)12(22)18-8-13(15,16)17/h5,9H,2-4,6-8H2,1H3,(H,18,22)/t9-/m0/s1
InChIKeyNPWREPAKPBIVPH-VIFPVBQESA-N
XLogP2.07
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.21
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(cyclopropylmethyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-fluoropiperidine-3-carboxamide
CID 164635298
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 19296489
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2,2,2-trifluoroacetamide
CID 19323089
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 19323090
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2,2,2-trifluoroacetamide
CID 19333224
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 19333229
N-(2-aminoethyl)-3-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19621042
(3R)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 100702065
N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(trifluoromethyl)piperidine-2-carboxamide
CID 106048127
N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(trifluoromethyl)piperidine-2-carboxamide
CID 114908975
1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 119036219
N-[[1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 120025487

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (CID 100702073) is (3S)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is Cn1ncc(Br)c1CN1CCC[C@H](C(=O)NCC(F)(F)F)C1.
What is the InChIKey of (3S)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The InChIKey is NPWREPAKPBIVPH-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18BrF3N4O/c1-20-11(10(14)5-19-20)7-21-4-2-3-9(6-21)12(22)18-8-13(15,16)17/h5,9H,2-4,6-8H2,1H3,(H,18,22)/t9-/m0/s1.
What are the key properties of (3S)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
(3S)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide has a molecular weight of 383.21 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is sourced from PubChem (CID 100702073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).