(3S)-N-(2-tert-butylpyrimidin-5-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide

C21H25FN4O2 — CID 95233341

IUPAC(3S)-N-(2-tert-butylpyrimidin-5-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
SMILESCC(C)(C)c1ncc(NC(=O)[C@H]2CCCN(C(=O)c3ccc(F)cc3)C2)cn1
InChIInChI=1S/C21H25FN4O2/c1-21(2,3)20-23-11-17(12-24-20)25-18(27)15-5-4-10-26(13-15)19(28)14-6-8-16(22)9-7-14/h6-9,11-12,15H,4-5,10,13H2,1-3H3,(H,25,27)/t15-/m0/s1
InChIKeyZHAIRCKMWKAZSW-HNNXBMFYSA-N
MW384.46 g/mol
LogP3.40
Rot. Bonds3

About (3S)-N-(2-tert-butylpyrimidin-5-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide

(3S)-N-(2-tert-butylpyrimidin-5-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide (PubChem CID 95233341) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is (3S)-N-(2-tert-butylpyrimidin-5-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-tert-butylpyrimidin-5-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
PubChem CID95233341
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC Name(3S)-N-(2-tert-butylpyrimidin-5-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
SMILESCC(C)(C)c1ncc(NC(=O)[C@H]2CCCN(C(=O)c3ccc(F)cc3)C2)cn1
InChIInChI=1S/C21H25FN4O2/c1-21(2,3)20-23-11-17(12-24-20)25-18(27)15-5-4-10-26(13-15)19(28)14-6-8-16(22)9-7-14/h6-9,11-12,15H,4-5,10,13H2,1-3H3,(H,25,27)/t15-/m0/s1
InChIKeyZHAIRCKMWKAZSW-HNNXBMFYSA-N
XLogP3.40
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-N-(2-tert-butylpyrimidin-5-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-fluorobenzoyl)-N-methylpiperidine-3-carboxamide
CID 47128312
(3S)-N-(4-ethoxyphenyl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 51562316
N-(2H-benzotriazol-5-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 166220457
N-(2,4-difluorophenyl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 51272463
(3S)-1-(4-fluorobenzoyl)-N-(3-hydroxy-2-pyridinyl)piperidine-3-carboxamide
CID 30162435
(3R)-1-(4-fluorobenzoyl)-N-(3-hydroxy-2-pyridinyl)piperidine-3-carboxamide
CID 30162433
(3R)-N-cyclopentyl-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 25392682
1-(4-fluorobenzoyl)piperidine-3-carbohydrazide
CID 54793956
(3S)-N-[3-(4-fluorophenyl)phenyl]-1-(6-methylpyridine-3-carbonyl)piperidine-3-carboxamide
CID 42401368
[(3R)-1-(4-fluorobenzoyl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 936701
(3R)-1-(4-fluorobenzoyl)-N-(1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 29370440
1-(4-fluorobenzoyl)-N-(5-phenyl-2-pyridinyl)piperidine-3-carboxamide
CID 55952573

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-tert-butylpyrimidin-5-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(2-tert-butylpyrimidin-5-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide (CID 95233341) is (3S)-N-(2-tert-butylpyrimidin-5-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2-tert-butylpyrimidin-5-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2-tert-butylpyrimidin-5-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide is CC(C)(C)c1ncc(NC(=O)[C@H]2CCCN(C(=O)c3ccc(F)cc3)C2)cn1.
What is the InChIKey of (3S)-N-(2-tert-butylpyrimidin-5-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide?
The InChIKey is ZHAIRCKMWKAZSW-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25FN4O2/c1-21(2,3)20-23-11-17(12-24-20)25-18(27)15-5-4-10-26(13-15)19(28)14-6-8-16(22)9-7-14/h6-9,11-12,15H,4-5,10,13H2,1-3H3,(H,25,27)/t15-/m0/s1.
What are the key properties of (3S)-N-(2-tert-butylpyrimidin-5-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide?
(3S)-N-(2-tert-butylpyrimidin-5-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide has a molecular weight of 384.46 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-tert-butylpyrimidin-5-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide is sourced from PubChem (CID 95233341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).