[(3S)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]-(4-methylpiperidin-1-yl)methanone

C22H27FN4O — CID 93058074

IUPAC[(3S)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)[C@H]2CCCN(c3ccnc(-c4ccc(F)cc4)n3)C2)CC1
InChIInChI=1S/C22H27FN4O/c1-16-9-13-26(14-10-16)22(28)18-3-2-12-27(15-18)20-8-11-24-21(25-20)17-4-6-19(23)7-5-17/h4-8,11,16,18H,2-3,9-10,12-15H2,1H3/t18-/m0/s1
InChIKeyLADRGUHAEGYGEX-SFHVURJKSA-N
MW382.48 g/mol
LogP3.76
Rot. Bonds3

About [(3S)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]-(4-methylpiperidin-1-yl)methanone

[(3S)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 93058074) has the molecular formula C22H27FN4O and a molecular weight of 382.48 g/mol. Its IUPAC name is [(3S)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[(3S)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID93058074
Molecular FormulaC22H27FN4O
Molecular Weight382.48 g/mol
Exact Mass382.22
IUPAC Name[(3S)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)[C@H]2CCCN(c3ccnc(-c4ccc(F)cc4)n3)C2)CC1
InChIInChI=1S/C22H27FN4O/c1-16-9-13-26(14-10-16)22(28)18-3-2-12-27(15-18)20-8-11-24-21(25-20)17-4-6-19(23)7-5-17/h4-8,11,16,18H,2-3,9-10,12-15H2,1H3/t18-/m0/s1
InChIKeyLADRGUHAEGYGEX-SFHVURJKSA-N
XLogP3.76
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 53006551
(3S)-N-butyl-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 93065789
(3R)-N-[(4-fluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 95055755
N-(3-fluorophenyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 53033873
(3R)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 93065800
(3R)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]-N-(3-methylphenyl)piperidine-3-carboxamide
CID 95055736
(3S)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]-N-[(5-methylfuran-2-yl)methyl]piperidine-3-carboxamide
CID 95055741
N-(3-ethoxypropyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 53006548
cyclopropyl-[3-[4-(2-phenylpyrimidin-4-yl)piperazine-1-carbonyl]piperidin-1-yl]methanone
CID 56537293
(3S)-N-[(4-bromophenyl)methyl]-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 93065835
(3R)-N-[(2-chlorophenyl)methyl]-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 95069851
[2-(4-fluorophenyl)-4-pyrrolidin-1-ylpyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 42822398

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [(3S)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]-(4-methylpiperidin-1-yl)methanone (CID 93058074) is [(3S)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [(3S)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [(3S)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)[C@H]2CCCN(c3ccnc(-c4ccc(F)cc4)n3)C2)CC1.
What is the InChIKey of [(3S)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is LADRGUHAEGYGEX-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27FN4O/c1-16-9-13-26(14-10-16)22(28)18-3-2-12-27(15-18)20-8-11-24-21(25-20)17-4-6-19(23)7-5-17/h4-8,11,16,18H,2-3,9-10,12-15H2,1H3/t18-/m0/s1.
What are the key properties of [(3S)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]-(4-methylpiperidin-1-yl)methanone?
[(3S)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 382.48 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 93058074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).