(2S)-N-(3-fluoro-4-methylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide

C19H23FN3O3+ — CID 9431790

IUPAC(2S)-N-(3-fluoro-4-methylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide
SMILESCc1ccc(NC(=O)[C@H](C)[NH+]2CCN(C(=O)c3ccco3)CC2)cc1F
InChIInChI=1S/C19H22FN3O3/c1-13-5-6-15(12-16(13)20)21-18(24)14(2)22-7-9-23(10-8-22)19(25)17-4-3-11-26-17/h3-6,11-12,14H,7-10H2,1-2H3,(H,21,24)/p+1/t14-/m0/s1
InChIKeyGNNPBOUHOWNANU-AWEZNQCLSA-O
MW360.41 g/mol
LogP1.10
Rot. Bonds4

About (2S)-N-(3-fluoro-4-methylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide

(2S)-N-(3-fluoro-4-methylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide (PubChem CID 9431790) has the molecular formula C19H23FN3O3+ and a molecular weight of 360.41 g/mol. Its IUPAC name is (2S)-N-(3-fluoro-4-methylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(3-fluoro-4-methylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide
PubChem CID9431790
Molecular FormulaC19H23FN3O3+
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Name(2S)-N-(3-fluoro-4-methylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide
SMILESCc1ccc(NC(=O)[C@H](C)[NH+]2CCN(C(=O)c3ccco3)CC2)cc1F
InChIInChI=1S/C19H22FN3O3/c1-13-5-6-15(12-16(13)20)21-18(24)14(2)22-7-9-23(10-8-22)19(25)17-4-3-11-26-17/h3-6,11-12,14H,7-10H2,1-2H3,(H,21,24)/p+1/t14-/m0/s1
InChIKeyGNNPBOUHOWNANU-AWEZNQCLSA-O
XLogP1.10
TPSA66.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(2,5-dimethylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide
CID 9431677
(2S)-N-ethyl-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide
CID 8549233
(2R)-N-[(4-fluorophenyl)methyl]-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide
CID 9431809
(2S)-N-(3-fluoro-4-methylphenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide
CID 9444040
(2S)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)propanamide
CID 9431911
(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-(3,4-difluorophenyl)propanamide
CID 9276460
N-[4-[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]phenyl]furan-2-carboxamide
CID 55959407
N-(3,4-difluorophenyl)-2-[[2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetyl]amino]acetamide
CID 8549406
2-[4-(furan-2-carbonyl)piperazin-1-yl]-N-(4-methylphenyl)propanamide
CID 4881494
ethyl 2-[[(2S)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2463960
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)propanoate
CID 8738131
N-(3-fluoro-4-methylphenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 43008328

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-fluoro-4-methylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2S)-N-(3-fluoro-4-methylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide (CID 9431790) is (2S)-N-(3-fluoro-4-methylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(3-fluoro-4-methylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2S)-N-(3-fluoro-4-methylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide is Cc1ccc(NC(=O)[C@H](C)[NH+]2CCN(C(=O)c3ccco3)CC2)cc1F.
What is the InChIKey of (2S)-N-(3-fluoro-4-methylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide?
The InChIKey is GNNPBOUHOWNANU-AWEZNQCLSA-O. The full InChI is InChI=1S/C19H22FN3O3/c1-13-5-6-15(12-16(13)20)21-18(24)14(2)22-7-9-23(10-8-22)19(25)17-4-3-11-26-17/h3-6,11-12,14H,7-10H2,1-2H3,(H,21,24)/p+1/t14-/m0/s1.
What are the key properties of (2S)-N-(3-fluoro-4-methylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide?
(2S)-N-(3-fluoro-4-methylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide has a molecular weight of 360.41 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-fluoro-4-methylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 9431790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).