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

C20H25FN4O — CID 93065789

IUPAC(3S)-N-butyl-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCCCCNC(=O)[C@H]1CCCN(c2ccnc(-c3ccc(F)cc3)n2)C1
InChIInChI=1S/C20H25FN4O/c1-2-3-11-23-20(26)16-5-4-13-25(14-16)18-10-12-22-19(24-18)15-6-8-17(21)9-7-15/h6-10,12,16H,2-5,11,13-14H2,1H3,(H,23,26)/t16-/m0/s1
InChIKeyLCLBTTRXGKQBGZ-INIZCTEOSA-N
MW356.44 g/mol
LogP3.42
Rot. Bonds6

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

(3S)-N-butyl-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 93065789) has the molecular formula C20H25FN4O and a molecular weight of 356.44 g/mol. Its IUPAC name is (3S)-N-butyl-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-butyl-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID93065789
Molecular FormulaC20H25FN4O
Molecular Weight356.44 g/mol
Exact Mass356.20
IUPAC Name(3S)-N-butyl-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCCCCNC(=O)[C@H]1CCCN(c2ccnc(-c3ccc(F)cc3)n2)C1
InChIInChI=1S/C20H25FN4O/c1-2-3-11-23-20(26)16-5-4-13-25(14-16)18-10-12-22-19(24-18)15-6-8-17(21)9-7-15/h6-10,12,16H,2-5,11,13-14H2,1H3,(H,23,26)/t16-/m0/s1
InChIKeyLCLBTTRXGKQBGZ-INIZCTEOSA-N
XLogP3.42
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 53.42
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

N-(3-ethoxypropyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 53006548
(3R)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 93065800
N-butan-2-yl-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 53006551
(3R)-N-[(4-fluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 95055755
(3R)-N-(4-butylphenyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 95069805
N-(3-methoxypropyl)-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 20933349
(3S)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]-N-[(5-methylfuran-2-yl)methyl]piperidine-3-carboxamide
CID 95055741
(3S)-N-[(4-bromophenyl)methyl]-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 93065835
(3S)-N-(3-phenylpropyl)-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 95070038
(3R)-N-[(2-chlorophenyl)methyl]-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 95069851
N-[3-(N-methylanilino)propyl]-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 53071435
(3S)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide
CID 95069950

Frequently Asked Questions

What is the IUPAC name of (3S)-N-butyl-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-butyl-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide (CID 93065789) is (3S)-N-butyl-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-butyl-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-butyl-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide is CCCCNC(=O)[C@H]1CCCN(c2ccnc(-c3ccc(F)cc3)n2)C1.
What is the InChIKey of (3S)-N-butyl-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is LCLBTTRXGKQBGZ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25FN4O/c1-2-3-11-23-20(26)16-5-4-13-25(14-16)18-10-12-22-19(24-18)15-6-8-17(21)9-7-15/h6-10,12,16H,2-5,11,13-14H2,1H3,(H,23,26)/t16-/m0/s1.
What are the key properties of (3S)-N-butyl-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide?
(3S)-N-butyl-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 356.44 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-butyl-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 93065789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).