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

C14H21F3N4O — CID 95903177

IUPAC(3S)-1-[2-(1-methylpyrazol-4-yl)ethyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESCn1cc(CCN2CCC[C@H](C(=O)NCC(F)(F)F)C2)cn1
InChIInChI=1S/C14H21F3N4O/c1-20-8-11(7-19-20)4-6-21-5-2-3-12(9-21)13(22)18-10-14(15,16)17/h7-8,12H,2-6,9-10H2,1H3,(H,18,22)/t12-/m0/s1
InChIKeyLDRQXIYHBLWBEQ-LBPRGKRZSA-N
MW318.34 g/mol
LogP1.35
Rot. Bonds5

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

(3S)-1-[2-(1-methylpyrazol-4-yl)ethyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (PubChem CID 95903177) has the molecular formula C14H21F3N4O and a molecular weight of 318.34 g/mol. Its IUPAC name is (3S)-1-[2-(1-methylpyrazol-4-yl)ethyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(1-methylpyrazol-4-yl)ethyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
PubChem CID95903177
Molecular FormulaC14H21F3N4O
Molecular Weight318.34 g/mol
Exact Mass318.17
IUPAC Name(3S)-1-[2-(1-methylpyrazol-4-yl)ethyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESCn1cc(CCN2CCC[C@H](C(=O)NCC(F)(F)F)C2)cn1
InChIInChI=1S/C14H21F3N4O/c1-20-8-11(7-19-20)4-6-21-5-2-3-12(9-21)13(22)18-10-14(15,16)17/h7-8,12H,2-6,9-10H2,1H3,(H,18,22)/t12-/m0/s1
InChIKeyLDRQXIYHBLWBEQ-LBPRGKRZSA-N
XLogP1.35
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(1-methylpyrazol-4-yl)ethyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-(1-methylpyrazol-4-yl)ethyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (CID 95903177) is (3S)-1-[2-(1-methylpyrazol-4-yl)ethyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(1-methylpyrazol-4-yl)ethyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(1-methylpyrazol-4-yl)ethyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is Cn1cc(CCN2CCC[C@H](C(=O)NCC(F)(F)F)C2)cn1.
What is the InChIKey of (3S)-1-[2-(1-methylpyrazol-4-yl)ethyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The InChIKey is LDRQXIYHBLWBEQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21F3N4O/c1-20-8-11(7-19-20)4-6-21-5-2-3-12(9-21)13(22)18-10-14(15,16)17/h7-8,12H,2-6,9-10H2,1H3,(H,18,22)/t12-/m0/s1.
What are the key properties of (3S)-1-[2-(1-methylpyrazol-4-yl)ethyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
(3S)-1-[2-(1-methylpyrazol-4-yl)ethyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide has a molecular weight of 318.34 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(1-methylpyrazol-4-yl)ethyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is sourced from PubChem (CID 95903177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).