3-[[6-methoxy-5-[[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]carbamoyl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid

C27H26F3N5O7S — CID 177031603

IUPAC3-[[6-methoxy-5-[[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]carbamoyl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
SMILESCOc1ncnc(NC2CCCC(C(=O)O)C2)c1C(=O)Nc1ccccc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C27H26F3N5O7S/c1-42-25-21(22(31-14-32-25)33-16-7-4-6-15(12-16)26(38)39)24(37)35-20-11-3-2-10-19(20)23(36)34-17-8-5-9-18(13-17)43(40,41)27(28,29)30/h2-3,5,8-11,13-16H,4,6-7,12H2,1H3,(H,34,36)(H,35,37)(H,38,39)(H,31,32,33)
InChIKeyKTFXZLZFUTVHHG-UHFFFAOYSA-N
MW621.59 g/mol
LogP4.34
Rot. Bonds9

About 3-[[6-methoxy-5-[[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]carbamoyl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid

3-[[6-methoxy-5-[[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]carbamoyl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 177031603) has the molecular formula C27H26F3N5O7S and a molecular weight of 621.59 g/mol. Its IUPAC name is 3-[[6-methoxy-5-[[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]carbamoyl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[6-methoxy-5-[[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]carbamoyl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID177031603
Molecular FormulaC27H26F3N5O7S
Molecular Weight621.59 g/mol
Exact Mass621.15
IUPAC Name3-[[6-methoxy-5-[[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]carbamoyl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
SMILESCOc1ncnc(NC2CCCC(C(=O)O)C2)c1C(=O)Nc1ccccc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C27H26F3N5O7S/c1-42-25-21(22(31-14-32-25)33-16-7-4-6-15(12-16)26(38)39)24(37)35-20-11-3-2-10-19(20)23(36)34-17-8-5-9-18(13-17)43(40,41)27(28,29)30/h2-3,5,8-11,13-16H,4,6-7,12H2,1H3,(H,34,36)(H,35,37)(H,38,39)(H,31,32,33)
InChIKeyKTFXZLZFUTVHHG-UHFFFAOYSA-N
XLogP4.34
TPSA176.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.59
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

4-methoxy-6-[[(2S)-4-morpholin-4-yl-2-bicyclo[2.1.1]hexanyl]amino]-N-[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]pyrimidine-5-carboxamide
CID 177031571
2-[(2-methoxybenzoyl)amino]-N-(3-methylsulfonylphenyl)benzamide
CID 90010848
N-[3-(trifluoromethylsulfonyl)phenyl]benzamide
CID 58602789
6-ethynyl-N-[4-fluoro-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]-4-methoxypyridine-3-carboxamide
CID 169487959
2-methoxy-N-[3-[(2-methoxyphenyl)sulfamoyl]phenyl]pyridine-3-carboxamide
CID 39977662
2-(cyclobutanecarbonylamino)-N-phenylbenzamide
CID 17426180
2-amino-N-[3-(trifluoromethylsulfonyl)phenyl]cyclopentane-1-carboxamide
CID 163395292
N-[2-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]cycloheptanecarboxamide
CID 56593317
2-(cyclohexanecarbonylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1313916
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
3-[(6-cyclobutyl-2-methoxy-4-methyl-3-pyridinyl)oxy]-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197564
N-(3-methoxyphenyl)-2-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzamide
CID 17482508

Frequently Asked Questions

What is the IUPAC name of 3-[[6-methoxy-5-[[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]carbamoyl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[[6-methoxy-5-[[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]carbamoyl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid (CID 177031603) is 3-[[6-methoxy-5-[[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]carbamoyl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[[6-methoxy-5-[[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]carbamoyl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[[6-methoxy-5-[[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]carbamoyl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid is COc1ncnc(NC2CCCC(C(=O)O)C2)c1C(=O)Nc1ccccc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 3-[[6-methoxy-5-[[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]carbamoyl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is KTFXZLZFUTVHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O7S/c1-42-25-21(22(31-14-32-25)33-16-7-4-6-15(12-16)26(38)39)24(37)35-20-11-3-2-10-19(20)23(36)34-17-8-5-9-18(13-17)43(40,41)27(28,29)30/h2-3,5,8-11,13-16H,4,6-7,12H2,1H3,(H,34,36)(H,35,37)(H,38,39)(H,31,32,33).
What are the key properties of 3-[[6-methoxy-5-[[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]carbamoyl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid?
3-[[6-methoxy-5-[[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]carbamoyl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 621.59 g/mol, XLogP of 4.34, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-methoxy-5-[[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]carbamoyl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 177031603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).