N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide

C17H21F3N4OS — CID 124726497

IUPACN-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
SMILESO=C(NC[C@@H]1CCCN(Cc2cccs2)C1)c1cnn(CC(F)(F)F)c1
InChIInChI=1S/C17H21F3N4OS/c18-17(19,20)12-24-10-14(8-22-24)16(25)21-7-13-3-1-5-23(9-13)11-15-4-2-6-26-15/h2,4,6,8,10,13H,1,3,5,7,9,11-12H2,(H,21,25)/t13-/m0/s1
InChIKeyBVLGZDNMELFORT-ZDUSSCGKSA-N
MW386.44 g/mol
LogP3.15
Rot. Bonds6

About N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide

N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide (PubChem CID 124726497) has the molecular formula C17H21F3N4OS and a molecular weight of 386.44 g/mol. Its IUPAC name is N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
PubChem CID124726497
Molecular FormulaC17H21F3N4OS
Molecular Weight386.44 g/mol
Exact Mass386.14
IUPAC NameN-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
SMILESO=C(NC[C@@H]1CCCN(Cc2cccs2)C1)c1cnn(CC(F)(F)F)c1
InChIInChI=1S/C17H21F3N4OS/c18-17(19,20)12-24-10-14(8-22-24)16(25)21-7-13-3-1-5-23(9-13)11-15-4-2-6-26-15/h2,4,6,8,10,13H,1,3,5,7,9,11-12H2,(H,21,25)/t13-/m0/s1
InChIKeyBVLGZDNMELFORT-ZDUSSCGKSA-N
XLogP3.15
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide (CID 124726497) is N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide is O=C(NC[C@@H]1CCCN(Cc2cccs2)C1)c1cnn(CC(F)(F)F)c1.
What is the InChIKey of N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
The InChIKey is BVLGZDNMELFORT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21F3N4OS/c18-17(19,20)12-24-10-14(8-22-24)16(25)21-7-13-3-1-5-23(9-13)11-15-4-2-6-26-15/h2,4,6,8,10,13H,1,3,5,7,9,11-12H2,(H,21,25)/t13-/m0/s1.
What are the key properties of N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide has a molecular weight of 386.44 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 124726497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).