1-(2,2-difluoroethyl)-N-[(3S)-piperidin-3-yl]pyrrole-2-carboxamide

C12H17F2N3O — CID 104982418

IUPAC1-(2,2-difluoroethyl)-N-[(3S)-piperidin-3-yl]pyrrole-2-carboxamide
SMILESO=C(N[C@H]1CCCNC1)c1cccn1CC(F)F
InChIInChI=1S/C12H17F2N3O/c13-11(14)8-17-6-2-4-10(17)12(18)16-9-3-1-5-15-7-9/h2,4,6,9,11,15H,1,3,5,7-8H2,(H,16,18)/t9-/m0/s1
InChIKeyBVNGJBLHNXEKDL-VIFPVBQESA-N
MW257.28 g/mol
LogP1.24
Rot. Bonds4

About 1-(2,2-difluoroethyl)-N-[(3S)-piperidin-3-yl]pyrrole-2-carboxamide

1-(2,2-difluoroethyl)-N-[(3S)-piperidin-3-yl]pyrrole-2-carboxamide (PubChem CID 104982418) has the molecular formula C12H17F2N3O and a molecular weight of 257.28 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-N-[(3S)-piperidin-3-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-N-[(3S)-piperidin-3-yl]pyrrole-2-carboxamide
PubChem CID104982418
Molecular FormulaC12H17F2N3O
Molecular Weight257.28 g/mol
Exact Mass257.13
IUPAC Name1-(2,2-difluoroethyl)-N-[(3S)-piperidin-3-yl]pyrrole-2-carboxamide
SMILESO=C(N[C@H]1CCCNC1)c1cccn1CC(F)F
InChIInChI=1S/C12H17F2N3O/c13-11(14)8-17-6-2-4-10(17)12(18)16-9-3-1-5-15-7-9/h2,4,6,9,11,15H,1,3,5,7-8H2,(H,16,18)/t9-/m0/s1
InChIKeyBVNGJBLHNXEKDL-VIFPVBQESA-N
XLogP1.24
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3R)-piperidin-3-yl]-1-propylpyrrole-2-carboxamide
CID 113436690
2,6-dimethyl-N-piperidin-3-ylbenzamide
CID 114025985
N-piperidin-3-ylbenzamide
CID 22017045
2,3,4,5,6-pentafluoro-N-[(3S)-piperidin-3-yl]benzamide
CID 104982388
2,3-difluoro-N-piperidin-3-ylbenzamide;hydrochloride
CID 119428838
2-fluoro-6-hydroxy-N-[(3S)-piperidin-3-yl]benzamide
CID 107016089
N-pyrrolidin-3-yl-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide;hydrochloride
CID 119454255
1-(2,2-difluoroethyl)-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrrole-2-carboxamide
CID 107486961
2,3-dihydroxy-N-piperidin-3-ylbenzamide
CID 114343480
4-fluoro-2-methyl-N-[(3R)-piperidin-3-yl]benzamide
CID 113436694
4-fluoro-3-methyl-N-[(3R)-piperidin-3-yl]benzamide
CID 95031837
1-phenyl-N-piperidin-3-ylpyrazole-3-carboxamide;hydrochloride
CID 119429116

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-N-[(3S)-piperidin-3-yl]pyrrole-2-carboxamide?
The IUPAC name of 1-(2,2-difluoroethyl)-N-[(3S)-piperidin-3-yl]pyrrole-2-carboxamide (CID 104982418) is 1-(2,2-difluoroethyl)-N-[(3S)-piperidin-3-yl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-(2,2-difluoroethyl)-N-[(3S)-piperidin-3-yl]pyrrole-2-carboxamide?
The canonical SMILES for 1-(2,2-difluoroethyl)-N-[(3S)-piperidin-3-yl]pyrrole-2-carboxamide is O=C(N[C@H]1CCCNC1)c1cccn1CC(F)F.
What is the InChIKey of 1-(2,2-difluoroethyl)-N-[(3S)-piperidin-3-yl]pyrrole-2-carboxamide?
The InChIKey is BVNGJBLHNXEKDL-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17F2N3O/c13-11(14)8-17-6-2-4-10(17)12(18)16-9-3-1-5-15-7-9/h2,4,6,9,11,15H,1,3,5,7-8H2,(H,16,18)/t9-/m0/s1.
What are the key properties of 1-(2,2-difluoroethyl)-N-[(3S)-piperidin-3-yl]pyrrole-2-carboxamide?
1-(2,2-difluoroethyl)-N-[(3S)-piperidin-3-yl]pyrrole-2-carboxamide has a molecular weight of 257.28 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-N-[(3S)-piperidin-3-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 104982418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).