N-[[1-[4-[4-[(2R)-2,3-dihydroxypropanoyl]piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]acetamide

C18H22F2N6O4 — CID 143096388

IUPACN-[[1-[4-[4-[(2R)-2,3-dihydroxypropanoyl]piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]acetamide
SMILESCC(=O)NCc1cn(-c2cc(F)c(N3CCN(C(=O)[C@H](O)CO)CC3)c(F)c2)nn1
InChIInChI=1S/C18H22F2N6O4/c1-11(28)21-8-12-9-26(23-22-12)13-6-14(19)17(15(20)7-13)24-2-4-25(5-3-24)18(30)16(29)10-27/h6-7,9,16,27,29H,2-5,8,10H2,1H3,(H,21,28)/t16-/m1/s1
InChIKeyJFHDFJLKXOEHJD-MRXNPFEDSA-N
MW424.41 g/mol
LogP-0.82
Rot. Bonds6

About N-[[1-[4-[4-[(2R)-2,3-dihydroxypropanoyl]piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]acetamide

N-[[1-[4-[4-[(2R)-2,3-dihydroxypropanoyl]piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]acetamide (PubChem CID 143096388) has the molecular formula C18H22F2N6O4 and a molecular weight of 424.41 g/mol. Its IUPAC name is N-[[1-[4-[4-[(2R)-2,3-dihydroxypropanoyl]piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[1-[4-[4-[(2R)-2,3-dihydroxypropanoyl]piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]acetamide
PubChem CID143096388
Molecular FormulaC18H22F2N6O4
Molecular Weight424.41 g/mol
Exact Mass424.17
IUPAC NameN-[[1-[4-[4-[(2R)-2,3-dihydroxypropanoyl]piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]acetamide
SMILESCC(=O)NCc1cn(-c2cc(F)c(N3CCN(C(=O)[C@H](O)CO)CC3)c(F)c2)nn1
InChIInChI=1S/C18H22F2N6O4/c1-11(28)21-8-12-9-26(23-22-12)13-6-14(19)17(15(20)7-13)24-2-4-25(5-3-24)18(30)16(29)10-27/h6-7,9,16,27,29H,2-5,8,10H2,1H3,(H,21,28)/t16-/m1/s1
InChIKeyJFHDFJLKXOEHJD-MRXNPFEDSA-N
XLogP-0.82
TPSA123.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[3,5-difluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]triazol-4-yl]methyl]acetamide
CID 10215714
O-methyl N-[[1-[3,5-difluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]triazol-4-yl]methyl]carbamothioate
CID 11270246
N-[[1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]ethanethioamide
CID 20810186
N-[[1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl]-2-sulfanylacetamide
CID 87868299
N-[[1-[4-[4-(4-ethenylbenzoyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]-2-oxoethanethioamide
CID 143096037
O-methyl N-[[1-[4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate
CID 143096401
O-amino N-[[1-[4-[4-(2-dimethoxyphosphorylacetyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate
CID 143096087
O-methyl N-[[1-(3,5-difluoro-4-piperazin-1-ylphenyl)triazol-4-yl]methyl]carbamothioate
CID 11314642
O-methyl N-[[1-[3,5-difluoro-4-(4-prop-2-ynylpiperazin-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate
CID 143096375
[1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methanol
CID 10236452
N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]acetamide
CID 155944475
O-methyl N-[[1-[4-[2-[[2-[[(2R)-2,3-dihydroxypropyl]amino]acetyl]amino]ethylamino]-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate
CID 143096377

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-[4-[(2R)-2,3-dihydroxypropanoyl]piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]acetamide?
The IUPAC name of N-[[1-[4-[4-[(2R)-2,3-dihydroxypropanoyl]piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]acetamide (CID 143096388) is N-[[1-[4-[4-[(2R)-2,3-dihydroxypropanoyl]piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]acetamide.
What is the SMILES notation for N-[[1-[4-[4-[(2R)-2,3-dihydroxypropanoyl]piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]acetamide?
The canonical SMILES for N-[[1-[4-[4-[(2R)-2,3-dihydroxypropanoyl]piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]acetamide is CC(=O)NCc1cn(-c2cc(F)c(N3CCN(C(=O)[C@H](O)CO)CC3)c(F)c2)nn1.
What is the InChIKey of N-[[1-[4-[4-[(2R)-2,3-dihydroxypropanoyl]piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]acetamide?
The InChIKey is JFHDFJLKXOEHJD-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H22F2N6O4/c1-11(28)21-8-12-9-26(23-22-12)13-6-14(19)17(15(20)7-13)24-2-4-25(5-3-24)18(30)16(29)10-27/h6-7,9,16,27,29H,2-5,8,10H2,1H3,(H,21,28)/t16-/m1/s1.
What are the key properties of N-[[1-[4-[4-[(2R)-2,3-dihydroxypropanoyl]piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]acetamide?
N-[[1-[4-[4-[(2R)-2,3-dihydroxypropanoyl]piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]acetamide has a molecular weight of 424.41 g/mol, XLogP of -0.82, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-[4-[(2R)-2,3-dihydroxypropanoyl]piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]acetamide is sourced from PubChem (CID 143096388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).