4-[2-cyano-5-[[(1S,2R,3S,4R)-3-(2,2-difluoropropylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid

C28H35F2N3O6 — CID 167398033

IUPAC4-[2-cyano-5-[[(1S,2R,3S,4R)-3-(2,2-difluoropropylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
SMILESCOc1cc(C#N)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC(C)(F)F
InChIInChI=1S/C28H35F2N3O6/c1-27(26(36)37)8-6-18(7-9-27)39-20-12-19(21(38-3)11-17(20)13-31)24(34)33-23-16-5-4-15(10-16)22(23)25(35)32-14-28(2,29)30/h11-12,15-16,18,22-23H,4-10,14H2,1-3H3,(H,32,35)(H,33,34)(H,36,37)/t15-,16+,18?,22+,23-,27?/m1/s1
InChIKeyZZGXMJRDRKQFAB-SVQONXGISA-N
MW547.60 g/mol
LogP3.90
Rot. Bonds9

About 4-[2-cyano-5-[[(1S,2R,3S,4R)-3-(2,2-difluoropropylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid

4-[2-cyano-5-[[(1S,2R,3S,4R)-3-(2,2-difluoropropylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 167398033) has the molecular formula C28H35F2N3O6 and a molecular weight of 547.60 g/mol. Its IUPAC name is 4-[2-cyano-5-[[(1S,2R,3S,4R)-3-(2,2-difluoropropylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-cyano-5-[[(1S,2R,3S,4R)-3-(2,2-difluoropropylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
PubChem CID167398033
Molecular FormulaC28H35F2N3O6
Molecular Weight547.60 g/mol
Exact Mass547.25
IUPAC Name4-[2-cyano-5-[[(1S,2R,3S,4R)-3-(2,2-difluoropropylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
SMILESCOc1cc(C#N)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC(C)(F)F
InChIInChI=1S/C28H35F2N3O6/c1-27(26(36)37)8-6-18(7-9-27)39-20-12-19(21(38-3)11-17(20)13-31)24(34)33-23-16-5-4-15(10-16)22(23)25(35)32-14-28(2,29)30/h11-12,15-16,18,22-23H,4-10,14H2,1-3H3,(H,32,35)(H,33,34)(H,36,37)/t15-,16+,18?,22+,23-,27?/m1/s1
InChIKeyZZGXMJRDRKQFAB-SVQONXGISA-N
XLogP3.90
TPSA137.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.60
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[2-cyano-5-[[(1S,2R,3S,4R)-3-(2,2-difluoropropylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[2-cyano-5-[[(1S,2R,3S,4R)-3-[(2-fluoro-2-methylpropyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 167110849
4-[2-cyano-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclopropyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 167398210
4-[2-cyano-5-[[(1S,2R,3S,4R)-3-[(4,4-difluoro-1-hydroxycyclohexyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 167397949
4-[2-cyano-5-[[3-[(1-hydroxycycloheptyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 167398291
4-[2-cyano-4-methoxy-5-[[(1S,2R,3S,4R)-3-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395572
4-[2-cyano-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclobutyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163396161
4-[5-[[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-cyano-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 167398163
4-[2-cyano-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[(1S,2S)-2-(2,2,2-trifluoroethyl)cyclohexyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163396119
4-[2-cyano-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[(2S)-3-methylbutan-2-yl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163396198
4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(2-methoxy-2-methylpropyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395729
3-[2-cyano-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclobutane-1-carboxylic acid
CID 167398709
4-[5-[[3-[(3-cyano-3-methylbutan-2-yl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 167398658

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-5-[[(1S,2R,3S,4R)-3-(2,2-difluoropropylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-cyano-5-[[(1S,2R,3S,4R)-3-(2,2-difluoropropylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid (CID 167398033) is 4-[2-cyano-5-[[(1S,2R,3S,4R)-3-(2,2-difluoropropylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-cyano-5-[[(1S,2R,3S,4R)-3-(2,2-difluoropropylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-cyano-5-[[(1S,2R,3S,4R)-3-(2,2-difluoropropylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid is COc1cc(C#N)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC(C)(F)F.
What is the InChIKey of 4-[2-cyano-5-[[(1S,2R,3S,4R)-3-(2,2-difluoropropylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is ZZGXMJRDRKQFAB-SVQONXGISA-N. The full InChI is InChI=1S/C28H35F2N3O6/c1-27(26(36)37)8-6-18(7-9-27)39-20-12-19(21(38-3)11-17(20)13-31)24(34)33-23-16-5-4-15(10-16)22(23)25(35)32-14-28(2,29)30/h11-12,15-16,18,22-23H,4-10,14H2,1-3H3,(H,32,35)(H,33,34)(H,36,37)/t15-,16+,18?,22+,23-,27?/m1/s1.
What are the key properties of 4-[2-cyano-5-[[(1S,2R,3S,4R)-3-(2,2-difluoropropylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid?
4-[2-cyano-5-[[(1S,2R,3S,4R)-3-(2,2-difluoropropylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 547.60 g/mol, XLogP of 3.90, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyano-5-[[(1S,2R,3S,4R)-3-(2,2-difluoropropylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 167398033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).