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

C21H27FN4O2 — CID 93070704

IUPAC(3S)-N-(3-ethoxypropyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCCOCCCNC(=O)[C@H]1CCCN(c2ncc(-c3ccc(F)cc3)cn2)C1
InChIInChI=1S/C21H27FN4O2/c1-2-28-12-4-10-23-20(27)17-5-3-11-26(15-17)21-24-13-18(14-25-21)16-6-8-19(22)9-7-16/h6-9,13-14,17H,2-5,10-12,15H2,1H3,(H,23,27)/t17-/m0/s1
InChIKeyXMRQIYMFMIQKLB-KRWDZBQOSA-N
MW386.47 g/mol
LogP3.04
Rot. Bonds8

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

(3S)-N-(3-ethoxypropyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide (PubChem CID 93070704) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is (3S)-N-(3-ethoxypropyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-ethoxypropyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
PubChem CID93070704
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC Name(3S)-N-(3-ethoxypropyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCCOCCCNC(=O)[C@H]1CCCN(c2ncc(-c3ccc(F)cc3)cn2)C1
InChIInChI=1S/C21H27FN4O2/c1-2-28-12-4-10-23-20(27)17-5-3-11-26(15-17)21-24-13-18(14-25-21)16-6-8-19(22)9-7-16/h6-9,13-14,17H,2-5,10-12,15H2,1H3,(H,23,27)/t17-/m0/s1
InChIKeyXMRQIYMFMIQKLB-KRWDZBQOSA-N
XLogP3.04
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-(3-ethoxypropyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085829
(3R)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-hexylpiperidine-3-carboxamide
CID 93070695
(3R)-N-(3-methoxypropyl)-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 95085563
N-(3-ethoxypropyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 3309931
N-(3-ethoxypropyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 53006548
(3R)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide
CID 95085490
1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide
CID 53106974
(3S)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide
CID 95085491
N-butyl-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 53107070
(3S)-N-(4-ethoxyphenyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 95085459
(3S)-N-hexyl-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085825
(3R)-N-hexyl-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085824

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-ethoxypropyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(3-ethoxypropyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide (CID 93070704) is (3S)-N-(3-ethoxypropyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(3-ethoxypropyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(3-ethoxypropyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide is CCOCCCNC(=O)[C@H]1CCCN(c2ncc(-c3ccc(F)cc3)cn2)C1.
What is the InChIKey of (3S)-N-(3-ethoxypropyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide?
The InChIKey is XMRQIYMFMIQKLB-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-2-28-12-4-10-23-20(27)17-5-3-11-26(15-17)21-24-13-18(14-25-21)16-6-8-19(22)9-7-16/h6-9,13-14,17H,2-5,10-12,15H2,1H3,(H,23,27)/t17-/m0/s1.
What are the key properties of (3S)-N-(3-ethoxypropyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide?
(3S)-N-(3-ethoxypropyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide has a molecular weight of 386.47 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-ethoxypropyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 93070704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).