(2S)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide

C21H24F3N3O2 — CID 9130375

IUPAC(2S)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
SMILESCOc1ccc(CN2CCN([C@@H](C)C(=O)Nc3ccc(F)c(F)c3F)CC2)cc1
InChIInChI=1S/C21H24F3N3O2/c1-14(21(28)25-18-8-7-17(22)19(23)20(18)24)27-11-9-26(10-12-27)13-15-3-5-16(29-2)6-4-15/h3-8,14H,9-13H2,1-2H3,(H,25,28)/t14-/m0/s1
InChIKeyDDCRISDMXKJBFR-AWEZNQCLSA-N
MW407.44 g/mol
LogP3.26
Rot. Bonds6

About (2S)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide

(2S)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide (PubChem CID 9130375) has the molecular formula C21H24F3N3O2 and a molecular weight of 407.44 g/mol. Its IUPAC name is (2S)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
PubChem CID9130375
Molecular FormulaC21H24F3N3O2
Molecular Weight407.44 g/mol
Exact Mass407.18
IUPAC Name(2S)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
SMILESCOc1ccc(CN2CCN([C@@H](C)C(=O)Nc3ccc(F)c(F)c3F)CC2)cc1
InChIInChI=1S/C21H24F3N3O2/c1-14(21(28)25-18-8-7-17(22)19(23)20(18)24)27-11-9-26(10-12-27)13-15-3-5-16(29-2)6-4-15/h3-8,14H,9-13H2,1-2H3,(H,25,28)/t14-/m0/s1
InChIKeyDDCRISDMXKJBFR-AWEZNQCLSA-N
XLogP3.26
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 9258412
N-(4-methoxyphenyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanamide
CID 46632227
N-(2,4-difluorophenyl)-2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 55470481
(2S)-2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 9259545
(2S)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 8774110
(2R)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 30634339
(2S)-2-(azocan-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 2655376
2-(4-methoxypiperidin-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 56810586
(2S)-N-(3-acetylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 9130125
N-(2-chloro-4-fluorophenyl)-2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 55470118
(2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(2-fluorophenyl)propanamide
CID 8721161
(2S)-2-[(4-methoxyphenyl)methyl-methylamino]-N-(2,3,4-trifluorophenyl)propanamide
CID 2574471

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
The IUPAC name of (2S)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide (CID 9130375) is (2S)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide is COc1ccc(CN2CCN([C@@H](C)C(=O)Nc3ccc(F)c(F)c3F)CC2)cc1.
What is the InChIKey of (2S)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
The InChIKey is DDCRISDMXKJBFR-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24F3N3O2/c1-14(21(28)25-18-8-7-17(22)19(23)20(18)24)27-11-9-26(10-12-27)13-15-3-5-16(29-2)6-4-15/h3-8,14H,9-13H2,1-2H3,(H,25,28)/t14-/m0/s1.
What are the key properties of (2S)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
(2S)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide has a molecular weight of 407.44 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide is sourced from PubChem (CID 9130375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).