4-(3-fluorobenzoyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]piperazine-1-carboxamide

C23H22FN5O2 — CID 91544721

IUPAC4-(3-fluorobenzoyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]piperazine-1-carboxamide
SMILESCc1nccc(-c2cccc(NC(=O)N3CCN(C(=O)c4cccc(F)c4)CC3)c2)n1
InChIInChI=1S/C23H22FN5O2/c1-16-25-9-8-21(26-16)17-4-3-7-20(15-17)27-23(31)29-12-10-28(11-13-29)22(30)18-5-2-6-19(24)14-18/h2-9,14-15H,10-13H2,1H3,(H,27,31)
InChIKeyTZUUSOUJWUYWPX-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.58
Rot. Bonds3

About 4-(3-fluorobenzoyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]piperazine-1-carboxamide

4-(3-fluorobenzoyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]piperazine-1-carboxamide (PubChem CID 91544721) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is 4-(3-fluorobenzoyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3-fluorobenzoyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]piperazine-1-carboxamide
PubChem CID91544721
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC Name4-(3-fluorobenzoyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]piperazine-1-carboxamide
SMILESCc1nccc(-c2cccc(NC(=O)N3CCN(C(=O)c4cccc(F)c4)CC3)c2)n1
InChIInChI=1S/C23H22FN5O2/c1-16-25-9-8-21(26-16)17-4-3-7-20(15-17)27-23(31)29-12-10-28(11-13-29)22(30)18-5-2-6-19(24)14-18/h2-9,14-15H,10-13H2,1H3,(H,27,31)
InChIKeyTZUUSOUJWUYWPX-UHFFFAOYSA-N
XLogP3.58
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1,4-diazepane-1-carboxamide
CID 72874124
1-(3-fluorophenyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]cyclobutane-1-carboxamide
CID 51113892
4-(3-fluorobenzoyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 25095820
4-fluoro-N-[2-[3-(2-methylpyrimidin-4-yl)anilino]-2-oxoethyl]benzamide
CID 38310248
(3-fluorophenyl)-[4-(3-phenylbenzoyl)piperazin-1-yl]methanone
CID 110365297
4-(3-fluorobenzoyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 59486313
4-(3-fluorobenzoyl)-N-(6-pyridin-3-yloxy-3-pyridinyl)piperazine-1-carboxamide
CID 25095036
N-[3-(2-methylpyrimidin-4-yl)phenyl]-2-thiomorpholin-4-ylpropanamide
CID 122138158
(4S)-3-benzoyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1,3-thiazolidine-4-carboxamide
CID 94096788
tert-butyl N-[3-(2-methylpyrimidin-4-yl)phenyl]carbamate
CID 101394554
N-[3-acetamido-5-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]phenyl]acetamide
CID 30855230
4-benzoyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 18101727

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorobenzoyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-(3-fluorobenzoyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]piperazine-1-carboxamide (CID 91544721) is 4-(3-fluorobenzoyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(3-fluorobenzoyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(3-fluorobenzoyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]piperazine-1-carboxamide is Cc1nccc(-c2cccc(NC(=O)N3CCN(C(=O)c4cccc(F)c4)CC3)c2)n1.
What is the InChIKey of 4-(3-fluorobenzoyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]piperazine-1-carboxamide?
The InChIKey is TZUUSOUJWUYWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-16-25-9-8-21(26-16)17-4-3-7-20(15-17)27-23(31)29-12-10-28(11-13-29)22(30)18-5-2-6-19(24)14-18/h2-9,14-15H,10-13H2,1H3,(H,27,31).
What are the key properties of 4-(3-fluorobenzoyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]piperazine-1-carboxamide?
4-(3-fluorobenzoyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]piperazine-1-carboxamide has a molecular weight of 419.46 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorobenzoyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 91544721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).