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

C24H25FN4O2 — CID 95085709

IUPAC(3S)-N-(2-ethoxyphenyl)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCCOc1ccccc1NC(=O)[C@H]1CCCN(c2ncc(-c3cccc(F)c3)cn2)C1
InChIInChI=1S/C24H25FN4O2/c1-2-31-22-11-4-3-10-21(22)28-23(30)18-8-6-12-29(16-18)24-26-14-19(15-27-24)17-7-5-9-20(25)13-17/h3-5,7,9-11,13-15,18H,2,6,8,12,16H2,1H3,(H,28,30)/t18-/m0/s1
InChIKeyBPMHUKPBUSGQOS-SFHVURJKSA-N
MW420.49 g/mol
LogP4.54
Rot. Bonds6

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

(3S)-N-(2-ethoxyphenyl)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide (PubChem CID 95085709) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is (3S)-N-(2-ethoxyphenyl)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-ethoxyphenyl)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
PubChem CID95085709
Molecular FormulaC24H25FN4O2
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC Name(3S)-N-(2-ethoxyphenyl)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCCOc1ccccc1NC(=O)[C@H]1CCCN(c2ncc(-c3cccc(F)c3)cn2)C1
InChIInChI=1S/C24H25FN4O2/c1-2-31-22-11-4-3-10-21(22)28-23(30)18-8-6-12-29(16-18)24-26-14-19(15-27-24)17-7-5-9-20(25)13-17/h3-5,7,9-11,13-15,18H,2,6,8,12,16H2,1H3,(H,28,30)/t18-/m0/s1
InChIKeyBPMHUKPBUSGQOS-SFHVURJKSA-N
XLogP4.54
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-(2-ethoxyphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085848
(3S)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 95085737
(3R)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-phenylpiperidine-3-carboxamide
CID 95085728
(3R)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 95085716
N-butyl-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 53107070
(3S)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide
CID 95085693
N-(4-fluoro-2-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 47024487
(3S)-N-(4-ethoxyphenyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 95085459
(3R)-N-(2,4-dimethoxyphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085918
N-(2-ethoxyphenyl)-1-pyrido[2,3-b]pyrazin-7-ylpiperidine-3-carboxamide
CID 71839394
1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 53107131
(3R)-N-[2-(azepan-1-yl)ethyl]-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 95085821

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-ethoxyphenyl)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(2-ethoxyphenyl)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide (CID 95085709) is (3S)-N-(2-ethoxyphenyl)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2-ethoxyphenyl)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2-ethoxyphenyl)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide is CCOc1ccccc1NC(=O)[C@H]1CCCN(c2ncc(-c3cccc(F)c3)cn2)C1.
What is the InChIKey of (3S)-N-(2-ethoxyphenyl)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide?
The InChIKey is BPMHUKPBUSGQOS-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25FN4O2/c1-2-31-22-11-4-3-10-21(22)28-23(30)18-8-6-12-29(16-18)24-26-14-19(15-27-24)17-7-5-9-20(25)13-17/h3-5,7,9-11,13-15,18H,2,6,8,12,16H2,1H3,(H,28,30)/t18-/m0/s1.
What are the key properties of (3S)-N-(2-ethoxyphenyl)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide?
(3S)-N-(2-ethoxyphenyl)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide has a molecular weight of 420.49 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-ethoxyphenyl)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 95085709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).