[(2R,4R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-cyanooxan-2-yl]methyl acetate

C17H15ClF2N4O3 — CID 175702757

IUPAC[(2R,4R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-cyanooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)C[C@@H](C#N)O1
InChIInChI=1S/C17H15ClF2N4O3/c1-9(25)26-8-13-5-11(4-12(6-21)27-13)24-7-16(22-23-24)10-2-14(19)17(18)15(20)3-10/h2-3,7,11-13H,4-5,8H2,1H3/t11-,12+,13-/m1/s1
InChIKeyACPNQUVUKJKFQO-FRRDWIJNSA-N
MW396.78 g/mol
LogP3.05
Rot. Bonds4

About [(2R,4R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-cyanooxan-2-yl]methyl acetate

[(2R,4R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-cyanooxan-2-yl]methyl acetate (PubChem CID 175702757) has the molecular formula C17H15ClF2N4O3 and a molecular weight of 396.78 g/mol. Its IUPAC name is [(2R,4R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-cyanooxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,4R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-cyanooxan-2-yl]methyl acetate
PubChem CID175702757
Molecular FormulaC17H15ClF2N4O3
Molecular Weight396.78 g/mol
Exact Mass396.08
IUPAC Name[(2R,4R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-cyanooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)C[C@@H](C#N)O1
InChIInChI=1S/C17H15ClF2N4O3/c1-9(25)26-8-13-5-11(4-12(6-21)27-13)24-7-16(22-23-24)10-2-14(19)17(18)15(20)3-10/h2-3,7,11-13H,4-5,8H2,1H3/t11-,12+,13-/m1/s1
InChIKeyACPNQUVUKJKFQO-FRRDWIJNSA-N
XLogP3.05
TPSA90.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.78
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3R,5S,6S)-3,5-diacetyloxy-6-chloro-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 122468063
[3,5-Diacetyloxy-6-chloro-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 132201893
[(2R,3R,4R,6R)-3-acetyloxy-6-azido-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 138505768
[(2R,3S,4R,6R)-3-acetyloxy-6-azido-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 138505916
[(2R,3S,4R)-3-acetyloxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 138516698
[(2R,3S,4R)-3-acetyloxy-6-azido-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 138516699
[(2R,3R,4R)-3-acetyloxy-6-azido-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 138516920
[(3R,4S,6S)-3,5-diacetyloxy-6-chloro-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 140821008
[(2S,3R,4R)-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 142557935
[(2R,3R,4S,5R)-3-acetyloxy-5-fluoro-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 142557939
[(3R,6S)-3,5-diacetyloxy-6-chloro-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 145128989
[(2R,3R,4R,5R,6S)-3,5-diacetyloxy-6-cyano-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 156637315

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-cyanooxan-2-yl]methyl acetate?
The IUPAC name of [(2R,4R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-cyanooxan-2-yl]methyl acetate (CID 175702757) is [(2R,4R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-cyanooxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,4R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-cyanooxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,4R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-cyanooxan-2-yl]methyl acetate is CC(=O)OC[C@H]1C[C@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)C[C@@H](C#N)O1.
What is the InChIKey of [(2R,4R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-cyanooxan-2-yl]methyl acetate?
The InChIKey is ACPNQUVUKJKFQO-FRRDWIJNSA-N. The full InChI is InChI=1S/C17H15ClF2N4O3/c1-9(25)26-8-13-5-11(4-12(6-21)27-13)24-7-16(22-23-24)10-2-14(19)17(18)15(20)3-10/h2-3,7,11-13H,4-5,8H2,1H3/t11-,12+,13-/m1/s1.
What are the key properties of [(2R,4R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-cyanooxan-2-yl]methyl acetate?
[(2R,4R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-cyanooxan-2-yl]methyl acetate has a molecular weight of 396.78 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-cyanooxan-2-yl]methyl acetate is sourced from PubChem (CID 175702757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).