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

C24H29FN4O — CID 93070717

IUPAC(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
SMILESO=C(NCCC1=CCCCC1)[C@H]1CCCN(c2ncc(-c3ccc(F)cc3)cn2)C1
InChIInChI=1S/C24H29FN4O/c25-22-10-8-19(9-11-22)21-15-27-24(28-16-21)29-14-4-7-20(17-29)23(30)26-13-12-18-5-2-1-3-6-18/h5,8-11,15-16,20H,1-4,6-7,12-14,17H2,(H,26,30)/t20-/m0/s1
InChIKeyAAFORVHTEJFBOD-FQEVSTJZSA-N
MW408.52 g/mol
LogP4.51
Rot. Bonds6

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

(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide (PubChem CID 93070717) has the molecular formula C24H29FN4O and a molecular weight of 408.52 g/mol. Its IUPAC name is (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
PubChem CID93070717
Molecular FormulaC24H29FN4O
Molecular Weight408.52 g/mol
Exact Mass408.23
IUPAC Name(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
SMILESO=C(NCCC1=CCCCC1)[C@H]1CCCN(c2ncc(-c3ccc(F)cc3)cn2)C1
InChIInChI=1S/C24H29FN4O/c25-22-10-8-19(9-11-22)21-15-27-24(28-16-21)29-14-4-7-20(17-29)23(30)26-13-12-18-5-2-1-3-6-18/h5,8-11,15-16,20H,1-4,6-7,12-14,17H2,(H,26,30)/t20-/m0/s1
InChIKeyAAFORVHTEJFBOD-FQEVSTJZSA-N
XLogP4.51
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 53010279
(3R)-N-[2-(cyclohexen-1-yl)ethyl]-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 93070718
N-[2-(cyclohexen-1-yl)ethyl]-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 53107081
(3R)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-hexylpiperidine-3-carboxamide
CID 93070695
(3S)-N-(3-ethoxypropyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 93070704
1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 53106998
(3R)-N-[2-(4-chlorophenyl)ethyl]-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 95085637
(3S)-N-(4-butylphenyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 95085449
(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-[2-(cyclohexen-1-yl)ethyl]-1-pyrido[2,3-b]pyrazin-7-ylpiperidine-3-carboxamide
CID 95100843

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide (CID 93070717) is (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide is O=C(NCCC1=CCCCC1)[C@H]1CCCN(c2ncc(-c3ccc(F)cc3)cn2)C1.
What is the InChIKey of (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide?
The InChIKey is AAFORVHTEJFBOD-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H29FN4O/c25-22-10-8-19(9-11-22)21-15-27-24(28-16-21)29-14-4-7-20(17-29)23(30)26-13-12-18-5-2-1-3-6-18/h5,8-11,15-16,20H,1-4,6-7,12-14,17H2,(H,26,30)/t20-/m0/s1.
What are the key properties of (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide?
(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide has a molecular weight of 408.52 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 93070717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).