(2R)-N-(2,4-difluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide

C17H20F2N5O+ — CID 9445502

IUPAC(2R)-N-(2,4-difluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(F)cc1F)[NH+]1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H19F2N5O/c1-12(16(25)22-15-4-3-13(18)11-14(15)19)23-7-9-24(10-8-23)17-20-5-2-6-21-17/h2-6,11-12H,7-10H2,1H3,(H,22,25)/p+1/t12-/m1/s1
InChIKeyRWSFJBXKJFKUOR-GFCCVEGCSA-O
MW348.38 g/mol
LogP0.49
Rot. Bonds4

About (2R)-N-(2,4-difluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide

(2R)-N-(2,4-difluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide (PubChem CID 9445502) has the molecular formula C17H20F2N5O+ and a molecular weight of 348.38 g/mol. Its IUPAC name is (2R)-N-(2,4-difluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-(2,4-difluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide
PubChem CID9445502
Molecular FormulaC17H20F2N5O+
Molecular Weight348.38 g/mol
Exact Mass348.16
IUPAC Name(2R)-N-(2,4-difluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(F)cc1F)[NH+]1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H19F2N5O/c1-12(16(25)22-15-4-3-13(18)11-14(15)19)23-7-9-24(10-8-23)17-20-5-2-6-21-17/h2-6,11-12H,7-10H2,1H3,(H,22,25)/p+1/t12-/m1/s1
InChIKeyRWSFJBXKJFKUOR-GFCCVEGCSA-O
XLogP0.49
TPSA62.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(2,4-difluorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9432656
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,4-difluorophenyl)propanamide
CID 9444962
(2S)-N-(2,4-difluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9446154
(2S)-2-(azepan-1-ium-1-yl)-N-(2,4-difluorophenyl)propanamide
CID 9249899
(2S)-N-(2,4-difluorophenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide
CID 9444004
(2R)-N-(2-methoxy-5-methylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9445490
(2R)-N-(3-acetylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide
CID 2612747
(2S)-N-(2,5-difluorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9432663
(2S)-N-(2,5-difluorophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 9274967
(2S)-2-(4-phenylpiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 2653989
(2R)-N-(2,4-difluorophenyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]propanamide
CID 9494150
(2S)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 8023118

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2,4-difluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide?
The IUPAC name of (2R)-N-(2,4-difluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide (CID 9445502) is (2R)-N-(2,4-difluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide.
What is the SMILES notation for (2R)-N-(2,4-difluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide?
The canonical SMILES for (2R)-N-(2,4-difluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide is C[C@H](C(=O)Nc1ccc(F)cc1F)[NH+]1CCN(c2ncccn2)CC1.
What is the InChIKey of (2R)-N-(2,4-difluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide?
The InChIKey is RWSFJBXKJFKUOR-GFCCVEGCSA-O. The full InChI is InChI=1S/C17H19F2N5O/c1-12(16(25)22-15-4-3-13(18)11-14(15)19)23-7-9-24(10-8-23)17-20-5-2-6-21-17/h2-6,11-12H,7-10H2,1H3,(H,22,25)/p+1/t12-/m1/s1.
What are the key properties of (2R)-N-(2,4-difluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide?
(2R)-N-(2,4-difluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide has a molecular weight of 348.38 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2,4-difluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide is sourced from PubChem (CID 9445502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).