4-[1-[[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-methylcarbamoyl]imidazol-4-yl]hexa-2,4-dien-2-yl sulfamate

C24H32FN5O5S — CID 123390234

IUPAC4-[1-[[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-methylcarbamoyl]imidazol-4-yl]hexa-2,4-dien-2-yl sulfamate
SMILESCC=C(C=C(C)OS(N)(=O)=O)c1cn(C(=O)N(C)C2CCN(Cc3ccc(F)c(OC)c3)CC2)cn1
InChIInChI=1S/C24H32FN5O5S/c1-5-19(12-17(2)35-36(26,32)33)22-15-30(16-27-22)24(31)28(3)20-8-10-29(11-9-20)14-18-6-7-21(25)23(13-18)34-4/h5-7,12-13,15-16,20H,8-11,14H2,1-4H3,(H2,26,32,33)
InChIKeyJNLJBAZFXNSULB-UHFFFAOYSA-N
MW521.62 g/mol
LogP3.12
Rot. Bonds8

About 4-[1-[[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-methylcarbamoyl]imidazol-4-yl]hexa-2,4-dien-2-yl sulfamate

4-[1-[[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-methylcarbamoyl]imidazol-4-yl]hexa-2,4-dien-2-yl sulfamate (PubChem CID 123390234) has the molecular formula C24H32FN5O5S and a molecular weight of 521.62 g/mol. Its IUPAC name is 4-[1-[[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-methylcarbamoyl]imidazol-4-yl]hexa-2,4-dien-2-yl sulfamate.

Molecular Properties

Compound Name4-[1-[[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-methylcarbamoyl]imidazol-4-yl]hexa-2,4-dien-2-yl sulfamate
PubChem CID123390234
Molecular FormulaC24H32FN5O5S
Molecular Weight521.62 g/mol
Exact Mass521.21
IUPAC Name4-[1-[[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-methylcarbamoyl]imidazol-4-yl]hexa-2,4-dien-2-yl sulfamate
SMILESCC=C(C=C(C)OS(N)(=O)=O)c1cn(C(=O)N(C)C2CCN(Cc3ccc(F)c(OC)c3)CC2)cn1
InChIInChI=1S/C24H32FN5O5S/c1-5-19(12-17(2)35-36(26,32)33)22-15-30(16-27-22)24(31)28(3)20-8-10-29(11-9-20)14-18-6-7-21(25)23(13-18)34-4/h5-7,12-13,15-16,20H,8-11,14H2,1-4H3,(H2,26,32,33)
InChIKeyJNLJBAZFXNSULB-UHFFFAOYSA-N
XLogP3.12
TPSA119.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-methylcarbamoyl]imidazol-4-yl]hexa-2,4-dien-2-yl sulfamate?
The IUPAC name of 4-[1-[[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-methylcarbamoyl]imidazol-4-yl]hexa-2,4-dien-2-yl sulfamate (CID 123390234) is 4-[1-[[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-methylcarbamoyl]imidazol-4-yl]hexa-2,4-dien-2-yl sulfamate.
What is the SMILES notation for 4-[1-[[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-methylcarbamoyl]imidazol-4-yl]hexa-2,4-dien-2-yl sulfamate?
The canonical SMILES for 4-[1-[[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-methylcarbamoyl]imidazol-4-yl]hexa-2,4-dien-2-yl sulfamate is CC=C(C=C(C)OS(N)(=O)=O)c1cn(C(=O)N(C)C2CCN(Cc3ccc(F)c(OC)c3)CC2)cn1.
What is the InChIKey of 4-[1-[[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-methylcarbamoyl]imidazol-4-yl]hexa-2,4-dien-2-yl sulfamate?
The InChIKey is JNLJBAZFXNSULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN5O5S/c1-5-19(12-17(2)35-36(26,32)33)22-15-30(16-27-22)24(31)28(3)20-8-10-29(11-9-20)14-18-6-7-21(25)23(13-18)34-4/h5-7,12-13,15-16,20H,8-11,14H2,1-4H3,(H2,26,32,33).
What are the key properties of 4-[1-[[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-methylcarbamoyl]imidazol-4-yl]hexa-2,4-dien-2-yl sulfamate?
4-[1-[[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-methylcarbamoyl]imidazol-4-yl]hexa-2,4-dien-2-yl sulfamate has a molecular weight of 521.62 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-methylcarbamoyl]imidazol-4-yl]hexa-2,4-dien-2-yl sulfamate is sourced from PubChem (CID 123390234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).