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

C33H42F3N3O6 — CID 163396119

IUPAC4-[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
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)N[C@H]1CCCC[C@H]1CC(F)(F)F
InChIInChI=1S/C33H42F3N3O6/c1-32(31(42)43)11-9-22(10-12-32)45-25-15-23(26(44-2)14-21(25)17-37)29(40)39-28-19-8-7-18(13-19)27(28)30(41)38-24-6-4-3-5-20(24)16-33(34,35)36/h14-15,18-20,22,24,27-28H,3-13,16H2,1-2H3,(H,38,41)(H,39,40)(H,42,43)/t18-,19+,20+,22?,24+,27+,28-,32?/m1/s1
InChIKeyPPXPDHDXVGIUKV-URKRSDIFSA-N
MW633.71 g/mol
LogP5.75
Rot. Bonds9

About 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

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 (PubChem CID 163396119) has the molecular formula C33H42F3N3O6 and a molecular weight of 633.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID163396119
Molecular FormulaC33H42F3N3O6
Molecular Weight633.71 g/mol
Exact Mass633.30
IUPAC Name4-[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
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)N[C@H]1CCCC[C@H]1CC(F)(F)F
InChIInChI=1S/C33H42F3N3O6/c1-32(31(42)43)11-9-22(10-12-32)45-25-15-23(26(44-2)14-21(25)17-37)29(40)39-28-19-8-7-18(13-19)27(28)30(41)38-24-6-4-3-5-20(24)16-33(34,35)36/h14-15,18-20,22,24,27-28H,3-13,16H2,1-2H3,(H,38,41)(H,39,40)(H,42,43)/t18-,19+,20+,22?,24+,27+,28-,32?/m1/s1
InChIKeyPPXPDHDXVGIUKV-URKRSDIFSA-N
XLogP5.75
TPSA137.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.71
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)N[C@H]1CCCC[C@H]1CC(F)(F)F.
What is the InChIKey of 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?
The InChIKey is PPXPDHDXVGIUKV-URKRSDIFSA-N. The full InChI is InChI=1S/C33H42F3N3O6/c1-32(31(42)43)11-9-22(10-12-32)45-25-15-23(26(44-2)14-21(25)17-37)29(40)39-28-19-8-7-18(13-19)27(28)30(41)38-24-6-4-3-5-20(24)16-33(34,35)36/h14-15,18-20,22,24,27-28H,3-13,16H2,1-2H3,(H,38,41)(H,39,40)(H,42,43)/t18-,19+,20+,22?,24+,27+,28-,32?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 633.71 g/mol, XLogP of 5.75, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163396119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).