(2S)-N-(2,4-difluorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide

C19H22F2N3O2+ — CID 9432656

IUPAC(2S)-N-(2,4-difluorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(F)cc1F)[NH+]1CCN(c2ccccc2O)CC1
InChIInChI=1S/C19H21F2N3O2/c1-13(19(26)22-16-7-6-14(20)12-15(16)21)23-8-10-24(11-9-23)17-4-2-3-5-18(17)25/h2-7,12-13,25H,8-11H2,1H3,(H,22,26)/p+1/t13-/m0/s1
InChIKeyGVXIAIKWVFXXBB-ZDUSSCGKSA-O
MW362.40 g/mol
LogP1.40
Rot. Bonds4

About (2S)-N-(2,4-difluorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide

(2S)-N-(2,4-difluorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide (PubChem CID 9432656) has the molecular formula C19H22F2N3O2+ and a molecular weight of 362.40 g/mol. Its IUPAC name is (2S)-N-(2,4-difluorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2,4-difluorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
PubChem CID9432656
Molecular FormulaC19H22F2N3O2+
Molecular Weight362.40 g/mol
Exact Mass362.17
IUPAC Name(2S)-N-(2,4-difluorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(F)cc1F)[NH+]1CCN(c2ccccc2O)CC1
InChIInChI=1S/C19H21F2N3O2/c1-13(19(26)22-16-7-6-14(20)12-15(16)21)23-8-10-24(11-9-23)17-4-2-3-5-18(17)25/h2-7,12-13,25H,8-11H2,1H3,(H,22,26)/p+1/t13-/m0/s1
InChIKeyGVXIAIKWVFXXBB-ZDUSSCGKSA-O
XLogP1.40
TPSA57.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(2,5-difluorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9432663
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,4-difluorophenyl)propanamide
CID 9444962
(2R)-N-(2,4-difluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9445502
(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
N-(2,4-difluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carboxamide
CID 27869266
(2S)-N-(2,4-difluorophenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide
CID 9444004
(2R)-N-(3,5-dichlorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 7940777
(2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 2552521
(2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 2508308
(2R)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
CID 9432557
(2S)-2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(2,4-difluorophenyl)propanamide
CID 9444961

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,4-difluorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2S)-N-(2,4-difluorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide (CID 9432656) is (2S)-N-(2,4-difluorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(2,4-difluorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2S)-N-(2,4-difluorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide is C[C@@H](C(=O)Nc1ccc(F)cc1F)[NH+]1CCN(c2ccccc2O)CC1.
What is the InChIKey of (2S)-N-(2,4-difluorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide?
The InChIKey is GVXIAIKWVFXXBB-ZDUSSCGKSA-O. The full InChI is InChI=1S/C19H21F2N3O2/c1-13(19(26)22-16-7-6-14(20)12-15(16)21)23-8-10-24(11-9-23)17-4-2-3-5-18(17)25/h2-7,12-13,25H,8-11H2,1H3,(H,22,26)/p+1/t13-/m0/s1.
What are the key properties of (2S)-N-(2,4-difluorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide?
(2S)-N-(2,4-difluorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide has a molecular weight of 362.40 g/mol, XLogP of 1.40, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,4-difluorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 9432656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).