CID 164566579

C27H27Cl2FIN4O3- — CID 164566579

IUPAC—
SMILESN/C(=N\O)C1(c2ccc(N3CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)cc2F)C[I-]1
InChIInChI=1S/C27H27Cl2FIN4O3/c28-20-2-1-3-21(29)23(20)24-18(25(38-34-24)15-4-5-15)13-37-17-8-10-35(11-9-17)16-6-7-19(22(30)12-16)27(14-31-27)26(32)33-36/h1-3,6-7,12,15,17,36H,4-5,8-11,13-14H2,(H2,32,33)/q-1
InChIKeyISTWECBTFCKCCF-UHFFFAOYSA-N
MW672.35 g/mol
LogP2.89
Rot. Bonds8

About CID 164566579

CID 164566579 (PubChem CID 164566579) has the molecular formula C27H27Cl2FIN4O3- and a molecular weight of 672.35 g/mol.

Molecular Properties

Compound NameCID 164566579
PubChem CID164566579
Molecular FormulaC27H27Cl2FIN4O3-
Molecular Weight672.35 g/mol
Exact Mass671.05
IUPAC Name—
SMILESN/C(=N\O)C1(c2ccc(N3CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)cc2F)C[I-]1
InChIInChI=1S/C27H27Cl2FIN4O3/c28-20-2-1-3-21(29)23(20)24-18(25(38-34-24)15-4-5-15)13-37-17-8-10-35(11-9-17)16-6-7-19(22(30)12-16)27(14-31-27)26(32)33-36/h1-3,6-7,12,15,17,36H,4-5,8-11,13-14H2,(H2,32,33)/q-1
InChIKeyISTWECBTFCKCCF-UHFFFAOYSA-N
XLogP2.89
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.35
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]azetidin-1-yl]-N'-hydroxybenzenecarboximidamide
CID 174229518
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[1-(4-isocyanophenyl)piperidin-4-yl]oxymethyl]-1,2-oxazole
CID 171420462
3-[2-chloro-4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 164566733
6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-benzothiophene-3-carboxylic acid
CID 25204968
4-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pyrrolidin-1-yl]-N'-methoxybenzenecarboximidamide
CID 167152034
5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-benzofuran-2-carbaldehyde;thiohydroxylamine
CID 145391560
4-[4-[4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]benzoic acid
CID 157417870
3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]azepan-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one
CID 171902545
5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclooctan-1-ol
CID 138508088
5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-methylpyridine-2-carbonitrile
CID 169274061
3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]-2H-1,2,4-oxadiazole-5-thione
CID 155223543
5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]thiophene-2-carbonitrile
CID 164566603

Frequently Asked Questions

What is the IUPAC name of CID 164566579?
The IUPAC name of CID 164566579 (CID 164566579) is not available.
What is the SMILES notation for CID 164566579?
The canonical SMILES for CID 164566579 is N/C(=N\O)C1(c2ccc(N3CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)cc2F)C[I-]1.
What is the InChIKey of CID 164566579?
The InChIKey is ISTWECBTFCKCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2FIN4O3/c28-20-2-1-3-21(29)23(20)24-18(25(38-34-24)15-4-5-15)13-37-17-8-10-35(11-9-17)16-6-7-19(22(30)12-16)27(14-31-27)26(32)33-36/h1-3,6-7,12,15,17,36H,4-5,8-11,13-14H2,(H2,32,33)/q-1.
What are the key properties of CID 164566579?
CID 164566579 has a molecular weight of 672.35 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164566579 is sourced from PubChem (CID 164566579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).