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

C31H37F3N2O9S — CID 170366850

IUPAC4-[5-[[(3S,4R)-4-[[3-(1,1-difluoroethylsulfonyl)phenyl]carbamoyl]-3-methyloxan-3-yl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
SMILESCOc1cc(F)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)N[C@]1(C)COCC[C@H]1C(=O)Nc1cccc(S(=O)(=O)C(C)(F)F)c1
InChIInChI=1S/C31H37F3N2O9S/c1-29(28(39)40)11-8-19(9-12-29)45-25-15-21(24(43-4)16-23(25)32)26(37)36-30(2)17-44-13-10-22(30)27(38)35-18-6-5-7-20(14-18)46(41,42)31(3,33)34/h5-7,14-16,19,22H,8-13,17H2,1-4H3,(H,35,38)(H,36,37)(H,39,40)/t19?,22-,29?,30+/m0/s1
InChIKeyTXWNZNRERCOIDK-XTQQHXSFSA-N
MW670.70 g/mol
LogP4.80
Rot. Bonds10

About 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

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 (PubChem CID 170366850) has the molecular formula C31H37F3N2O9S and a molecular weight of 670.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[5-[[(3S,4R)-4-[[3-(1,1-difluoroethylsulfonyl)phenyl]carbamoyl]-3-methyloxan-3-yl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
PubChem CID170366850
Molecular FormulaC31H37F3N2O9S
Molecular Weight670.70 g/mol
Exact Mass670.22
IUPAC Name4-[5-[[(3S,4R)-4-[[3-(1,1-difluoroethylsulfonyl)phenyl]carbamoyl]-3-methyloxan-3-yl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
SMILESCOc1cc(F)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)N[C@]1(C)COCC[C@H]1C(=O)Nc1cccc(S(=O)(=O)C(C)(F)F)c1
InChIInChI=1S/C31H37F3N2O9S/c1-29(28(39)40)11-8-19(9-12-29)45-25-15-21(24(43-4)16-23(25)32)26(37)36-30(2)17-44-13-10-22(30)27(38)35-18-6-5-7-20(14-18)46(41,42)31(3,33)34/h5-7,14-16,19,22H,8-13,17H2,1-4H3,(H,35,38)(H,36,37)(H,39,40)/t19?,22-,29?,30+/m0/s1
InChIKeyTXWNZNRERCOIDK-XTQQHXSFSA-N
XLogP4.80
TPSA157.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.70
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 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-[[(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
4-(2-fluoro-4-methoxy-5-methoxycarbonylphenoxy)-1-methylcyclohexane-1-carboxylic acid
CID 163395487
naphthalen-1-ylmethyl 4-[2-fluoro-5-[[2-hydroxy-5-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate
CID 169090193
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
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
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
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-[[4-[(1-methylcyclobutyl)methylcarbamoyl]-3-pyridinyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395304
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
4-[5-[[(1S,2R,3S,4R)-3-(dicyclopropylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 176550120

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(F)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)N[C@]1(C)COCC[C@H]1C(=O)Nc1cccc(S(=O)(=O)C(C)(F)F)c1.
What is the InChIKey of 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?
The InChIKey is TXWNZNRERCOIDK-XTQQHXSFSA-N. The full InChI is InChI=1S/C31H37F3N2O9S/c1-29(28(39)40)11-8-19(9-12-29)45-25-15-21(24(43-4)16-23(25)32)26(37)36-30(2)17-44-13-10-22(30)27(38)35-18-6-5-7-20(14-18)46(41,42)31(3,33)34/h5-7,14-16,19,22H,8-13,17H2,1-4H3,(H,35,38)(H,36,37)(H,39,40)/t19?,22-,29?,30+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 670.70 g/mol, XLogP of 4.80, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170366850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).