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

C23H23FN4O2 — CID 95085737

IUPAC(3S)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
SMILESCOc1ccccc1NC(=O)[C@H]1CCCN(c2ncc(-c3cccc(F)c3)cn2)C1
InChIInChI=1S/C23H23FN4O2/c1-30-21-10-3-2-9-20(21)27-22(29)17-7-5-11-28(15-17)23-25-13-18(14-26-23)16-6-4-8-19(24)12-16/h2-4,6,8-10,12-14,17H,5,7,11,15H2,1H3,(H,27,29)/t17-/m0/s1
InChIKeyRMXJGFQCVZGSRC-KRWDZBQOSA-N
MW406.46 g/mol
LogP4.15
Rot. Bonds5

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

(3S)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-(2-methoxyphenyl)piperidine-3-carboxamide (PubChem CID 95085737) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is (3S)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-(2-methoxyphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
PubChem CID95085737
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Name(3S)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
SMILESCOc1ccccc1NC(=O)[C@H]1CCCN(c2ncc(-c3cccc(F)c3)cn2)C1
InChIInChI=1S/C23H23FN4O2/c1-30-21-10-3-2-9-20(21)27-22(29)17-7-5-11-28(15-17)23-25-13-18(14-26-23)16-6-4-8-19(24)12-16/h2-4,6,8-10,12-14,17H,5,7,11,15H2,1H3,(H,27,29)/t17-/m0/s1
InChIKeyRMXJGFQCVZGSRC-KRWDZBQOSA-N
XLogP4.15
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-(2-ethoxyphenyl)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 95085709
(3R)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 95085716
N-(4-fluoro-2-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 47024487
(3R)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 95069941
(3R)-N-(2,4-dimethoxyphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085918
(3R)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-phenylpiperidine-3-carboxamide
CID 95085728
(3R)-N-(2-ethoxyphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085848
(3R)-N-(3,5-dimethoxyphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085904
(3S)-N-(3,5-dimethoxyphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085905
(3S)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide
CID 95085693
N-butyl-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 53107070
1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 53106979

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-(2-methoxyphenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-(2-methoxyphenyl)piperidine-3-carboxamide (CID 95085737) is (3S)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-(2-methoxyphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-(2-methoxyphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-(2-methoxyphenyl)piperidine-3-carboxamide is COc1ccccc1NC(=O)[C@H]1CCCN(c2ncc(-c3cccc(F)c3)cn2)C1.
What is the InChIKey of (3S)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-(2-methoxyphenyl)piperidine-3-carboxamide?
The InChIKey is RMXJGFQCVZGSRC-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23FN4O2/c1-30-21-10-3-2-9-20(21)27-22(29)17-7-5-11-28(15-17)23-25-13-18(14-26-23)16-6-4-8-19(24)12-16/h2-4,6,8-10,12-14,17H,5,7,11,15H2,1H3,(H,27,29)/t17-/m0/s1.
What are the key properties of (3S)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-(2-methoxyphenyl)piperidine-3-carboxamide?
(3S)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-(2-methoxyphenyl)piperidine-3-carboxamide has a molecular weight of 406.46 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-(2-methoxyphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 95085737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).