4-(4-fluorophenyl)-N-[[(3S)-1-(1,3-thiazol-2-yl)piperidin-3-yl]methyl]-1H-pyrrole-2-carboxamide

C20H21FN4OS — CID 99875754

IUPAC4-(4-fluorophenyl)-N-[[(3S)-1-(1,3-thiazol-2-yl)piperidin-3-yl]methyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NC[C@@H]1CCCN(c2nccs2)C1)c1cc(-c2ccc(F)cc2)c[nH]1
InChIInChI=1S/C20H21FN4OS/c21-17-5-3-15(4-6-17)16-10-18(23-12-16)19(26)24-11-14-2-1-8-25(13-14)20-22-7-9-27-20/h3-7,9-10,12,14,23H,1-2,8,11,13H2,(H,24,26)/t14-/m0/s1
InChIKeyUIEBKFVBVBHIAM-AWEZNQCLSA-N
MW384.48 g/mol
LogP3.92
Rot. Bonds5

About 4-(4-fluorophenyl)-N-[[(3S)-1-(1,3-thiazol-2-yl)piperidin-3-yl]methyl]-1H-pyrrole-2-carboxamide

4-(4-fluorophenyl)-N-[[(3S)-1-(1,3-thiazol-2-yl)piperidin-3-yl]methyl]-1H-pyrrole-2-carboxamide (PubChem CID 99875754) has the molecular formula C20H21FN4OS and a molecular weight of 384.48 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-[[(3S)-1-(1,3-thiazol-2-yl)piperidin-3-yl]methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-[[(3S)-1-(1,3-thiazol-2-yl)piperidin-3-yl]methyl]-1H-pyrrole-2-carboxamide
PubChem CID99875754
Molecular FormulaC20H21FN4OS
Molecular Weight384.48 g/mol
Exact Mass384.14
IUPAC Name4-(4-fluorophenyl)-N-[[(3S)-1-(1,3-thiazol-2-yl)piperidin-3-yl]methyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NC[C@@H]1CCCN(c2nccs2)C1)c1cc(-c2ccc(F)cc2)c[nH]1
InChIInChI=1S/C20H21FN4OS/c21-17-5-3-15(4-6-17)16-10-18(23-12-16)19(26)24-11-14-2-1-8-25(13-14)20-22-7-9-27-20/h3-7,9-10,12,14,23H,1-2,8,11,13H2,(H,24,26)/t14-/m0/s1
InChIKeyUIEBKFVBVBHIAM-AWEZNQCLSA-N
XLogP3.92
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-[[(3S)-1-(1,3-thiazol-2-yl)piperidin-3-yl]methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-(4-fluorophenyl)-N-[[(3S)-1-(1,3-thiazol-2-yl)piperidin-3-yl]methyl]-1H-pyrrole-2-carboxamide (CID 99875754) is 4-(4-fluorophenyl)-N-[[(3S)-1-(1,3-thiazol-2-yl)piperidin-3-yl]methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N-[[(3S)-1-(1,3-thiazol-2-yl)piperidin-3-yl]methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-(4-fluorophenyl)-N-[[(3S)-1-(1,3-thiazol-2-yl)piperidin-3-yl]methyl]-1H-pyrrole-2-carboxamide is O=C(NC[C@@H]1CCCN(c2nccs2)C1)c1cc(-c2ccc(F)cc2)c[nH]1.
What is the InChIKey of 4-(4-fluorophenyl)-N-[[(3S)-1-(1,3-thiazol-2-yl)piperidin-3-yl]methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is UIEBKFVBVBHIAM-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21FN4OS/c21-17-5-3-15(4-6-17)16-10-18(23-12-16)19(26)24-11-14-2-1-8-25(13-14)20-22-7-9-27-20/h3-7,9-10,12,14,23H,1-2,8,11,13H2,(H,24,26)/t14-/m0/s1.
What are the key properties of 4-(4-fluorophenyl)-N-[[(3S)-1-(1,3-thiazol-2-yl)piperidin-3-yl]methyl]-1H-pyrrole-2-carboxamide?
4-(4-fluorophenyl)-N-[[(3S)-1-(1,3-thiazol-2-yl)piperidin-3-yl]methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-[[(3S)-1-(1,3-thiazol-2-yl)piperidin-3-yl]methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 99875754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).