4-[2-fluoro-5-[[(1S,2R)-2-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]cyclobutyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid

C27H29F7N2O6S — CID 167398612

IUPAC4-[2-fluoro-5-[[(1S,2R)-2-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]cyclobutyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
SMILESCOc1cc(F)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)N[C@H]1CC[C@H]1C(=O)Nc1ccc(F)c(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C27H29F7N2O6S/c1-27(26(39)40)9-7-15(8-10-27)42-22-12-17(21(41-2)13-19(22)29)25(38)36-20-6-4-16(20)24(37)35-14-3-5-18(28)23(11-14)43(30,31,32,33)34/h3,5,11-13,15-16,20H,4,6-10H2,1-2H3,(H,35,37)(H,36,38)(H,39,40)/t15?,16-,20+,27?/m1/s1
InChIKeyWGUCIHNDYLLOPM-YKRMRZATSA-N
MW642.59 g/mol
LogP7.19
Rot. Bonds9

About 4-[2-fluoro-5-[[(1S,2R)-2-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]cyclobutyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid

4-[2-fluoro-5-[[(1S,2R)-2-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]cyclobutyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 167398612) has the molecular formula C27H29F7N2O6S and a molecular weight of 642.59 g/mol. Its IUPAC name is 4-[2-fluoro-5-[[(1S,2R)-2-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]cyclobutyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-fluoro-5-[[(1S,2R)-2-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]cyclobutyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
PubChem CID167398612
Molecular FormulaC27H29F7N2O6S
Molecular Weight642.59 g/mol
Exact Mass642.16
IUPAC Name4-[2-fluoro-5-[[(1S,2R)-2-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]cyclobutyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
SMILESCOc1cc(F)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)N[C@H]1CC[C@H]1C(=O)Nc1ccc(F)c(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C27H29F7N2O6S/c1-27(26(39)40)9-7-15(8-10-27)42-22-12-17(21(41-2)13-19(22)29)25(38)36-20-6-4-16(20)24(37)35-14-3-5-18(28)23(11-14)43(30,31,32,33)34/h3,5,11-13,15-16,20H,4,6-10H2,1-2H3,(H,35,37)(H,36,38)(H,39,40)/t15?,16-,20+,27?/m1/s1
InChIKeyWGUCIHNDYLLOPM-YKRMRZATSA-N
XLogP7.19
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.59
LogP ≤ 57.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[2-fluoro-5-[[(1S,2R)-2-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]cyclobutyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-5-[[(1S,2R)-2-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]cyclobutyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-fluoro-5-[[(1S,2R)-2-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]cyclobutyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid (CID 167398612) is 4-[2-fluoro-5-[[(1S,2R)-2-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]cyclobutyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-fluoro-5-[[(1S,2R)-2-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]cyclobutyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-fluoro-5-[[(1S,2R)-2-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]cyclobutyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid is COc1cc(F)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)N[C@H]1CC[C@H]1C(=O)Nc1ccc(F)c(S(F)(F)(F)(F)F)c1.
What is the InChIKey of 4-[2-fluoro-5-[[(1S,2R)-2-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]cyclobutyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is WGUCIHNDYLLOPM-YKRMRZATSA-N. The full InChI is InChI=1S/C27H29F7N2O6S/c1-27(26(39)40)9-7-15(8-10-27)42-22-12-17(21(41-2)13-19(22)29)25(38)36-20-6-4-16(20)24(37)35-14-3-5-18(28)23(11-14)43(30,31,32,33)34/h3,5,11-13,15-16,20H,4,6-10H2,1-2H3,(H,35,37)(H,36,38)(H,39,40)/t15?,16-,20+,27?/m1/s1.
What are the key properties of 4-[2-fluoro-5-[[(1S,2R)-2-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]cyclobutyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid?
4-[2-fluoro-5-[[(1S,2R)-2-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]cyclobutyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 642.59 g/mol, XLogP of 7.19, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-5-[[(1S,2R)-2-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]cyclobutyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 167398612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).