(3R)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-hexylpiperidine-3-carboxamide

C22H29FN4O — CID 93070695

IUPAC(3R)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-hexylpiperidine-3-carboxamide
SMILESCCCCCCNC(=O)[C@@H]1CCCN(c2ncc(-c3ccc(F)cc3)cn2)C1
InChIInChI=1S/C22H29FN4O/c1-2-3-4-5-12-24-21(28)18-7-6-13-27(16-18)22-25-14-19(15-26-22)17-8-10-20(23)11-9-17/h8-11,14-15,18H,2-7,12-13,16H2,1H3,(H,24,28)/t18-/m1/s1
InChIKeyOYMOEBXRCWRHBW-GOSISDBHSA-N
MW384.50 g/mol
LogP4.20
Rot. Bonds8

About (3R)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-hexylpiperidine-3-carboxamide

(3R)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-hexylpiperidine-3-carboxamide (PubChem CID 93070695) has the molecular formula C22H29FN4O and a molecular weight of 384.50 g/mol. Its IUPAC name is (3R)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-hexylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-hexylpiperidine-3-carboxamide
PubChem CID93070695
Molecular FormulaC22H29FN4O
Molecular Weight384.50 g/mol
Exact Mass384.23
IUPAC Name(3R)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-hexylpiperidine-3-carboxamide
SMILESCCCCCCNC(=O)[C@@H]1CCCN(c2ncc(-c3ccc(F)cc3)cn2)C1
InChIInChI=1S/C22H29FN4O/c1-2-3-4-5-12-24-21(28)18-7-6-13-27(16-18)22-25-14-19(15-26-22)17-8-10-20(23)11-9-17/h8-11,14-15,18H,2-7,12-13,16H2,1H3,(H,24,28)/t18-/m1/s1
InChIKeyOYMOEBXRCWRHBW-GOSISDBHSA-N
XLogP4.20
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
(3S)-N-(3-ethoxypropyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 93070704
N-butyl-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 53107070
(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
(3S)-N-(4-butylphenyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 95085449
N-[3-(dipropylamino)propyl]-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 53107035
N-[2-(cyclohexen-1-yl)ethyl]-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 53010279
(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 93070717
(3R)-N-[2-(cyclohexen-1-yl)ethyl]-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 93070718

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-hexylpiperidine-3-carboxamide?
The IUPAC name of (3R)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-hexylpiperidine-3-carboxamide (CID 93070695) is (3R)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-hexylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-hexylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-hexylpiperidine-3-carboxamide is CCCCCCNC(=O)[C@@H]1CCCN(c2ncc(-c3ccc(F)cc3)cn2)C1.
What is the InChIKey of (3R)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-hexylpiperidine-3-carboxamide?
The InChIKey is OYMOEBXRCWRHBW-GOSISDBHSA-N. The full InChI is InChI=1S/C22H29FN4O/c1-2-3-4-5-12-24-21(28)18-7-6-13-27(16-18)22-25-14-19(15-26-22)17-8-10-20(23)11-9-17/h8-11,14-15,18H,2-7,12-13,16H2,1H3,(H,24,28)/t18-/m1/s1.
What are the key properties of (3R)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-hexylpiperidine-3-carboxamide?
(3R)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-hexylpiperidine-3-carboxamide has a molecular weight of 384.50 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-hexylpiperidine-3-carboxamide is sourced from PubChem (CID 93070695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).