4-[5-[[(1R,2S,3R,5R)-2,3-dihydroxy-5-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid

C29H32F4N2O10S — CID 167398003

IUPAC4-[5-[[(1R,2S,3R,5R)-2,3-dihydroxy-5-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
SMILESCOc1cc(F)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)N[C@H]1[C@H](O)[C@H](O)C[C@H]1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C29H32F4N2O10S/c1-28(27(40)41)8-6-15(7-9-28)45-22-12-17(21(44-2)13-19(22)30)25(38)35-23-18(11-20(36)24(23)37)26(39)34-14-4-3-5-16(10-14)46(42,43)29(31,32)33/h3-5,10,12-13,15,18,20,23-24,36-37H,6-9,11H2,1-2H3,(H,34,39)(H,35,38)(H,40,41)/t15?,18-,20-,23-,24-,28?/m1/s1
InChIKeyUXHGDJAZQZLBPW-BKXJHMBMSA-N
MW676.64 g/mol
LogP3.02
Rot. Bonds9

About 4-[5-[[(1R,2S,3R,5R)-2,3-dihydroxy-5-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid

4-[5-[[(1R,2S,3R,5R)-2,3-dihydroxy-5-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 167398003) has the molecular formula C29H32F4N2O10S and a molecular weight of 676.64 g/mol. Its IUPAC name is 4-[5-[[(1R,2S,3R,5R)-2,3-dihydroxy-5-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[[(1R,2S,3R,5R)-2,3-dihydroxy-5-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
PubChem CID167398003
Molecular FormulaC29H32F4N2O10S
Molecular Weight676.64 g/mol
Exact Mass676.17
IUPAC Name4-[5-[[(1R,2S,3R,5R)-2,3-dihydroxy-5-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
SMILESCOc1cc(F)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)N[C@H]1[C@H](O)[C@H](O)C[C@H]1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C29H32F4N2O10S/c1-28(27(40)41)8-6-15(7-9-28)45-22-12-17(21(44-2)13-19(22)30)25(38)35-23-18(11-20(36)24(23)37)26(39)34-14-4-3-5-16(10-14)46(42,43)29(31,32)33/h3-5,10,12-13,15,18,20,23-24,36-37H,6-9,11H2,1-2H3,(H,34,39)(H,35,38)(H,40,41)/t15?,18-,20-,23-,24-,28?/m1/s1
InChIKeyUXHGDJAZQZLBPW-BKXJHMBMSA-N
XLogP3.02
TPSA188.56 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.64
LogP ≤ 53.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 4-[5-[[(1R,2S,3R,5R)-2,3-dihydroxy-5-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[2-fluoro-4-methoxy-5-[[(3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]oxan-4-yl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395096
4-[5-[[5,6-dihydroxy-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylic acid
CID 167398285
naphthalen-1-ylmethyl 4-[2-fluoro-5-[[2-hydroxy-5-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate
CID 169090193
methyl 4-[2-fluoro-4-methoxy-5-[[(1R,2S,4R)-4-methyl-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]phenoxy]cyclohexane-1-carboxylate
CID 163395763
4-[5-[[(3S,4R)-4-[[3-(1,1-difluoroethylsulfonyl)phenyl]carbamoyl]-3-methyloxan-3-yl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 170366850
naphthalen-1-ylmethyl 4-[5-[[1-acetyl-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]piperidin-4-yl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate
CID 169090177
4-[2-fluoro-5-[[(1R,2S,6S)-2-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-6-methylcyclohexyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 174072788
7-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]heptanoic acid
CID 167398480
3-[(4-fluoro-5-hydroxy-2-methoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 167110966
(1R,2S,3R,4S)-3-[(4-fluoro-2-methoxy-5-octoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 168782634
4-[2-fluoro-5-[[3-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 167398188
4-[[2-fluoro-4-methoxy-5-[[3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]methyl]benzoic acid
CID 163396120

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(1R,2S,3R,5R)-2,3-dihydroxy-5-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[5-[[(1R,2S,3R,5R)-2,3-dihydroxy-5-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid (CID 167398003) is 4-[5-[[(1R,2S,3R,5R)-2,3-dihydroxy-5-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[5-[[(1R,2S,3R,5R)-2,3-dihydroxy-5-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[5-[[(1R,2S,3R,5R)-2,3-dihydroxy-5-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid is COc1cc(F)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)N[C@H]1[C@H](O)[C@H](O)C[C@H]1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 4-[5-[[(1R,2S,3R,5R)-2,3-dihydroxy-5-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is UXHGDJAZQZLBPW-BKXJHMBMSA-N. The full InChI is InChI=1S/C29H32F4N2O10S/c1-28(27(40)41)8-6-15(7-9-28)45-22-12-17(21(44-2)13-19(22)30)25(38)35-23-18(11-20(36)24(23)37)26(39)34-14-4-3-5-16(10-14)46(42,43)29(31,32)33/h3-5,10,12-13,15,18,20,23-24,36-37H,6-9,11H2,1-2H3,(H,34,39)(H,35,38)(H,40,41)/t15?,18-,20-,23-,24-,28?/m1/s1.
What are the key properties of 4-[5-[[(1R,2S,3R,5R)-2,3-dihydroxy-5-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid?
4-[5-[[(1R,2S,3R,5R)-2,3-dihydroxy-5-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 676.64 g/mol, XLogP of 3.02, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(1R,2S,3R,5R)-2,3-dihydroxy-5-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 167398003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).