(3S)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]-N-[(5-methylfuran-2-yl)methyl]piperidine-3-carboxamide

C22H23FN4O2 — CID 95055741

IUPAC(3S)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]-N-[(5-methylfuran-2-yl)methyl]piperidine-3-carboxamide
SMILESCc1ccc(CNC(=O)[C@H]2CCCN(c3ccnc(-c4ccc(F)cc4)n3)C2)o1
InChIInChI=1S/C22H23FN4O2/c1-15-4-9-19(29-15)13-25-22(28)17-3-2-12-27(14-17)20-10-11-24-21(26-20)16-5-7-18(23)8-6-16/h4-11,17H,2-3,12-14H2,1H3,(H,25,28)/t17-/m0/s1
InChIKeyUAJGTXFHYKQHRC-KRWDZBQOSA-N
MW394.45 g/mol
LogP3.72
Rot. Bonds5

About (3S)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]-N-[(5-methylfuran-2-yl)methyl]piperidine-3-carboxamide

(3S)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]-N-[(5-methylfuran-2-yl)methyl]piperidine-3-carboxamide (PubChem CID 95055741) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is (3S)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]-N-[(5-methylfuran-2-yl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]-N-[(5-methylfuran-2-yl)methyl]piperidine-3-carboxamide
PubChem CID95055741
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name(3S)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]-N-[(5-methylfuran-2-yl)methyl]piperidine-3-carboxamide
SMILESCc1ccc(CNC(=O)[C@H]2CCCN(c3ccnc(-c4ccc(F)cc4)n3)C2)o1
InChIInChI=1S/C22H23FN4O2/c1-15-4-9-19(29-15)13-25-22(28)17-3-2-12-27(14-17)20-10-11-24-21(26-20)16-5-7-18(23)8-6-16/h4-11,17H,2-3,12-14H2,1H3,(H,25,28)/t17-/m0/s1
InChIKeyUAJGTXFHYKQHRC-KRWDZBQOSA-N
XLogP3.72
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-fluorophenyl)pyrimidin-4-yl]-N-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxamide
CID 53034149
(3R)-N-[(4-fluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 95055755
(3S)-N-[(4-bromophenyl)methyl]-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 93065835
(3S)-N-butyl-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 93065789
(3R)-N-[(2-chlorophenyl)methyl]-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 95069851
N-butan-2-yl-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 53006551
(3R)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 93065800
N-(3-ethoxypropyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 53006548
N-benzyl-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 53033911
(3S)-N-[(2-methylphenyl)methyl]-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 95055787
(3R)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]-N-(3-methylphenyl)piperidine-3-carboxamide
CID 95055736
N-[(4-methoxyphenyl)methyl]-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 53071449

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]-N-[(5-methylfuran-2-yl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]-N-[(5-methylfuran-2-yl)methyl]piperidine-3-carboxamide (CID 95055741) is (3S)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]-N-[(5-methylfuran-2-yl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]-N-[(5-methylfuran-2-yl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]-N-[(5-methylfuran-2-yl)methyl]piperidine-3-carboxamide is Cc1ccc(CNC(=O)[C@H]2CCCN(c3ccnc(-c4ccc(F)cc4)n3)C2)o1.
What is the InChIKey of (3S)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]-N-[(5-methylfuran-2-yl)methyl]piperidine-3-carboxamide?
The InChIKey is UAJGTXFHYKQHRC-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-15-4-9-19(29-15)13-25-22(28)17-3-2-12-27(14-17)20-10-11-24-21(26-20)16-5-7-18(23)8-6-16/h4-11,17H,2-3,12-14H2,1H3,(H,25,28)/t17-/m0/s1.
What are the key properties of (3S)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]-N-[(5-methylfuran-2-yl)methyl]piperidine-3-carboxamide?
(3S)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]-N-[(5-methylfuran-2-yl)methyl]piperidine-3-carboxamide has a molecular weight of 394.45 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]-N-[(5-methylfuran-2-yl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 95055741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).