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

C32H41F2N3O7 — CID 167397949

IUPAC4-[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
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)NCC1(O)CCC(F)(F)CC1
InChIInChI=1S/C32H41F2N3O7/c1-30(29(40)41)7-5-21(6-8-30)44-23-15-22(24(43-2)14-20(23)16-35)27(38)37-26-19-4-3-18(13-19)25(26)28(39)36-17-31(42)9-11-32(33,34)12-10-31/h14-15,18-19,21,25-26,42H,3-13,17H2,1-2H3,(H,36,39)(H,37,38)(H,40,41)/t18-,19+,21?,25+,26-,30?/m1/s1
InChIKeyYHRLQKPEDYEPNK-NBAFCFSPSA-N
MW617.69 g/mol
LogP4.18
Rot. Bonds9

About 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

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 (PubChem CID 167397949) has the molecular formula C32H41F2N3O7 and a molecular weight of 617.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID167397949
Molecular FormulaC32H41F2N3O7
Molecular Weight617.69 g/mol
Exact Mass617.29
IUPAC Name4-[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
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)NCC1(O)CCC(F)(F)CC1
InChIInChI=1S/C32H41F2N3O7/c1-30(29(40)41)7-5-21(6-8-30)44-23-15-22(24(43-2)14-20(23)16-35)27(38)37-26-19-4-3-18(13-19)25(26)28(39)36-17-31(42)9-11-32(33,34)12-10-31/h14-15,18-19,21,25-26,42H,3-13,17H2,1-2H3,(H,36,39)(H,37,38)(H,40,41)/t18-,19+,21?,25+,26-,30?/m1/s1
InChIKeyYHRLQKPEDYEPNK-NBAFCFSPSA-N
XLogP4.18
TPSA157.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.69
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[(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-[(2-fluoro-2-methylpropyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 167110849
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
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-[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
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-[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-[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-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395232
4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclohexyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395266

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)NCC1(O)CCC(F)(F)CC1.
What is the InChIKey of 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?
The InChIKey is YHRLQKPEDYEPNK-NBAFCFSPSA-N. The full InChI is InChI=1S/C32H41F2N3O7/c1-30(29(40)41)7-5-21(6-8-30)44-23-15-22(24(43-2)14-20(23)16-35)27(38)37-26-19-4-3-18(13-19)25(26)28(39)36-17-31(42)9-11-32(33,34)12-10-31/h14-15,18-19,21,25-26,42H,3-13,17H2,1-2H3,(H,36,39)(H,37,38)(H,40,41)/t18-,19+,21?,25+,26-,30?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 617.69 g/mol, XLogP of 4.18, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167397949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).