(3S,4S)-4-(4-fluorophenyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol

C20H21FN4O — CID 50968300

IUPAC(3S,4S)-4-(4-fluorophenyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol
SMILESO[C@@H]1CN(Cc2cccn2-c2ncccn2)CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C20H21FN4O/c21-16-6-4-15(5-7-16)18-8-12-24(14-19(18)26)13-17-3-1-11-25(17)20-22-9-2-10-23-20/h1-7,9-11,18-19,26H,8,12-14H2/t18-,19+/m0/s1
InChIKeyQEVSGHZZGNYWOG-RBUKOAKNSA-N
MW352.41 g/mol
LogP2.76
Rot. Bonds4

About (3S,4S)-4-(4-fluorophenyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol

(3S,4S)-4-(4-fluorophenyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol (PubChem CID 50968300) has the molecular formula C20H21FN4O and a molecular weight of 352.41 g/mol. Its IUPAC name is (3S,4S)-4-(4-fluorophenyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(4-fluorophenyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol
PubChem CID50968300
Molecular FormulaC20H21FN4O
Molecular Weight352.41 g/mol
Exact Mass352.17
IUPAC Name(3S,4S)-4-(4-fluorophenyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol
SMILESO[C@@H]1CN(Cc2cccn2-c2ncccn2)CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C20H21FN4O/c21-16-6-4-15(5-7-16)18-8-12-24(14-19(18)26)13-17-3-1-11-25(17)20-22-9-2-10-23-20/h1-7,9-11,18-19,26H,8,12-14H2/t18-,19+/m0/s1
InChIKeyQEVSGHZZGNYWOG-RBUKOAKNSA-N
XLogP2.76
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(4-fluorophenyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol?
The IUPAC name of (3S,4S)-4-(4-fluorophenyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol (CID 50968300) is (3S,4S)-4-(4-fluorophenyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(4-fluorophenyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol?
The canonical SMILES for (3S,4S)-4-(4-fluorophenyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol is O[C@@H]1CN(Cc2cccn2-c2ncccn2)CC[C@H]1c1ccc(F)cc1.
What is the InChIKey of (3S,4S)-4-(4-fluorophenyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol?
The InChIKey is QEVSGHZZGNYWOG-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H21FN4O/c21-16-6-4-15(5-7-16)18-8-12-24(14-19(18)26)13-17-3-1-11-25(17)20-22-9-2-10-23-20/h1-7,9-11,18-19,26H,8,12-14H2/t18-,19+/m0/s1.
What are the key properties of (3S,4S)-4-(4-fluorophenyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol?
(3S,4S)-4-(4-fluorophenyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol has a molecular weight of 352.41 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(4-fluorophenyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol is sourced from PubChem (CID 50968300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).