(2S)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(2,3,4-trifluorophenyl)propanamide

C17H18F3N5O — CID 8023118

IUPAC(2S)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(F)c(F)c1F)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H18F3N5O/c1-11(16(26)23-13-4-3-12(18)14(19)15(13)20)24-7-9-25(10-8-24)17-21-5-2-6-22-17/h2-6,11H,7-10H2,1H3,(H,23,26)/t11-/m0/s1
InChIKeyIVBBDFFJVPHCNZ-NSHDSACASA-N
MW365.36 g/mol
LogP2.04
Rot. Bonds4

About (2S)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(2,3,4-trifluorophenyl)propanamide

(2S)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(2,3,4-trifluorophenyl)propanamide (PubChem CID 8023118) has the molecular formula C17H18F3N5O and a molecular weight of 365.36 g/mol. Its IUPAC name is (2S)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(2,3,4-trifluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
PubChem CID8023118
Molecular FormulaC17H18F3N5O
Molecular Weight365.36 g/mol
Exact Mass365.15
IUPAC Name(2S)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(F)c(F)c1F)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H18F3N5O/c1-11(16(26)23-13-4-3-12(18)14(19)15(13)20)24-7-9-25(10-8-24)17-21-5-2-6-22-17/h2-6,11H,7-10H2,1H3,(H,23,26)/t11-/m0/s1
InChIKeyIVBBDFFJVPHCNZ-NSHDSACASA-N
XLogP2.04
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(azocan-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 2655376
(2S)-N-(2-chloro-3-pyridinyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 9445495
N-phenyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 18078446
N-(5-chloro-2-methoxyphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 51168044
(2R)-N-(5-chloro-2-pyridinyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 25397777
N-(2,3-dichlorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 51168041
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 16599163
2-(4-methylpiperidin-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 18078449
(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 2655636
N-(2-ethoxyphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 46631059
(2R)-N-(2,6-dichlorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 9445447
(2S)-2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 9259545

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(2,3,4-trifluorophenyl)propanamide?
The IUPAC name of (2S)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(2,3,4-trifluorophenyl)propanamide (CID 8023118) is (2S)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(2,3,4-trifluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(2,3,4-trifluorophenyl)propanamide?
The canonical SMILES for (2S)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(2,3,4-trifluorophenyl)propanamide is C[C@@H](C(=O)Nc1ccc(F)c(F)c1F)N1CCN(c2ncccn2)CC1.
What is the InChIKey of (2S)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(2,3,4-trifluorophenyl)propanamide?
The InChIKey is IVBBDFFJVPHCNZ-NSHDSACASA-N. The full InChI is InChI=1S/C17H18F3N5O/c1-11(16(26)23-13-4-3-12(18)14(19)15(13)20)24-7-9-25(10-8-24)17-21-5-2-6-22-17/h2-6,11H,7-10H2,1H3,(H,23,26)/t11-/m0/s1.
What are the key properties of (2S)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(2,3,4-trifluorophenyl)propanamide?
(2S)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(2,3,4-trifluorophenyl)propanamide has a molecular weight of 365.36 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(2,3,4-trifluorophenyl)propanamide is sourced from PubChem (CID 8023118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).