(2R,3S)-N-[[1-(2-amino-4-fluorophenyl)piperidin-4-yl]methyl]-3-(1,5-dimethylimidazol-2-yl)-2,3-dihydroxypropanamide

C20H28FN5O3 — CID 70329284

IUPAC(2R,3S)-N-[[1-(2-amino-4-fluorophenyl)piperidin-4-yl]methyl]-3-(1,5-dimethylimidazol-2-yl)-2,3-dihydroxypropanamide
SMILESCc1cnc([C@H](O)[C@@H](O)C(=O)NCC2CCN(c3ccc(F)cc3N)CC2)n1C
InChIInChI=1S/C20H28FN5O3/c1-12-10-23-19(25(12)2)17(27)18(28)20(29)24-11-13-5-7-26(8-6-13)16-4-3-14(21)9-15(16)22/h3-4,9-10,13,17-18,27-28H,5-8,11,22H2,1-2H3,(H,24,29)/t17-,18-/m1/s1
InChIKeySBLOOETZHZBAGY-QZTJIDSGSA-N
MW405.47 g/mol
LogP0.88
Rot. Bonds6

About (2R,3S)-N-[[1-(2-amino-4-fluorophenyl)piperidin-4-yl]methyl]-3-(1,5-dimethylimidazol-2-yl)-2,3-dihydroxypropanamide

(2R,3S)-N-[[1-(2-amino-4-fluorophenyl)piperidin-4-yl]methyl]-3-(1,5-dimethylimidazol-2-yl)-2,3-dihydroxypropanamide (PubChem CID 70329284) has the molecular formula C20H28FN5O3 and a molecular weight of 405.47 g/mol. Its IUPAC name is (2R,3S)-N-[[1-(2-amino-4-fluorophenyl)piperidin-4-yl]methyl]-3-(1,5-dimethylimidazol-2-yl)-2,3-dihydroxypropanamide.

Molecular Properties

Compound Name(2R,3S)-N-[[1-(2-amino-4-fluorophenyl)piperidin-4-yl]methyl]-3-(1,5-dimethylimidazol-2-yl)-2,3-dihydroxypropanamide
PubChem CID70329284
Molecular FormulaC20H28FN5O3
Molecular Weight405.47 g/mol
Exact Mass405.22
IUPAC Name(2R,3S)-N-[[1-(2-amino-4-fluorophenyl)piperidin-4-yl]methyl]-3-(1,5-dimethylimidazol-2-yl)-2,3-dihydroxypropanamide
SMILESCc1cnc([C@H](O)[C@@H](O)C(=O)NCC2CCN(c3ccc(F)cc3N)CC2)n1C
InChIInChI=1S/C20H28FN5O3/c1-12-10-23-19(25(12)2)17(27)18(28)20(29)24-11-13-5-7-26(8-6-13)16-4-3-14(21)9-15(16)22/h3-4,9-10,13,17-18,27-28H,5-8,11,22H2,1-2H3,(H,24,29)/t17-,18-/m1/s1
InChIKeySBLOOETZHZBAGY-QZTJIDSGSA-N
XLogP0.88
TPSA116.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-4-hydrazinyl-2,3-dihydroxy-4-methyliminobutanamide
CID 143154102
5-fluoro-2-[4-(methoxymethyl)piperidin-1-yl]aniline
CID 63971118
N-[[1-[2-(1-aminoethyl)-4-fluorophenyl]piperidin-4-yl]methyl]acetamide
CID 102736458
[1-(2-amino-4-fluorophenyl)pyrrolidin-3-yl]carbamic acid
CID 118296358
N-[[1-(2-amino-4-fluoro-5-methoxyphenyl)piperidin-4-yl]methyl]acetamide
CID 102735902
2-(4-ethoxypiperidin-1-yl)-5-fluoroaniline
CID 61220325
N-[[1-(2-amino-4-bromo-5-fluorophenyl)piperidin-4-yl]methyl]acetamide
CID 102735929
[(2R)-3-acetyloxy-1-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methylamino]-4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-1,4-dioxobutan-2-yl] acetate
CID 58923075
4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-6-methylpyridin-3-amine
CID 170175766
(2R,3R)-N-[[1-(2-amino-3-pyridinyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide
CID 70329597
2-[1-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]piperidin-4-yl]acetamide
CID 63372745
(2R,3R)-N-[[(6S)-1-(2-amino-4-fluorophenyl)-2-methyl-6-propan-2-ylpiperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide
CID 70329184

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[[1-(2-amino-4-fluorophenyl)piperidin-4-yl]methyl]-3-(1,5-dimethylimidazol-2-yl)-2,3-dihydroxypropanamide?
The IUPAC name of (2R,3S)-N-[[1-(2-amino-4-fluorophenyl)piperidin-4-yl]methyl]-3-(1,5-dimethylimidazol-2-yl)-2,3-dihydroxypropanamide (CID 70329284) is (2R,3S)-N-[[1-(2-amino-4-fluorophenyl)piperidin-4-yl]methyl]-3-(1,5-dimethylimidazol-2-yl)-2,3-dihydroxypropanamide.
What is the SMILES notation for (2R,3S)-N-[[1-(2-amino-4-fluorophenyl)piperidin-4-yl]methyl]-3-(1,5-dimethylimidazol-2-yl)-2,3-dihydroxypropanamide?
The canonical SMILES for (2R,3S)-N-[[1-(2-amino-4-fluorophenyl)piperidin-4-yl]methyl]-3-(1,5-dimethylimidazol-2-yl)-2,3-dihydroxypropanamide is Cc1cnc([C@H](O)[C@@H](O)C(=O)NCC2CCN(c3ccc(F)cc3N)CC2)n1C.
What is the InChIKey of (2R,3S)-N-[[1-(2-amino-4-fluorophenyl)piperidin-4-yl]methyl]-3-(1,5-dimethylimidazol-2-yl)-2,3-dihydroxypropanamide?
The InChIKey is SBLOOETZHZBAGY-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H28FN5O3/c1-12-10-23-19(25(12)2)17(27)18(28)20(29)24-11-13-5-7-26(8-6-13)16-4-3-14(21)9-15(16)22/h3-4,9-10,13,17-18,27-28H,5-8,11,22H2,1-2H3,(H,24,29)/t17-,18-/m1/s1.
What are the key properties of (2R,3S)-N-[[1-(2-amino-4-fluorophenyl)piperidin-4-yl]methyl]-3-(1,5-dimethylimidazol-2-yl)-2,3-dihydroxypropanamide?
(2R,3S)-N-[[1-(2-amino-4-fluorophenyl)piperidin-4-yl]methyl]-3-(1,5-dimethylimidazol-2-yl)-2,3-dihydroxypropanamide has a molecular weight of 405.47 g/mol, XLogP of 0.88, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[[1-(2-amino-4-fluorophenyl)piperidin-4-yl]methyl]-3-(1,5-dimethylimidazol-2-yl)-2,3-dihydroxypropanamide is sourced from PubChem (CID 70329284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).