ethyl 4-[5-[[(1S,2R,3S,4R)-3-[[3-cyano-5-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylate

C33H35F4N3O6 — CID 163395931

IUPACethyl 4-[5-[[(1S,2R,3S,4R)-3-[[3-cyano-5-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Oc2cc(C(=O)N[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C(=O)Nc3cc(C#N)cc(C(F)(F)F)c3)c(OC)cc2F)CC1
InChIInChI=1S/C33H35F4N3O6/c1-3-45-32(43)18-6-8-23(9-7-18)46-27-14-24(26(44-2)15-25(27)34)30(41)40-29-20-5-4-19(12-20)28(29)31(42)39-22-11-17(16-38)10-21(13-22)33(35,36)37/h10-11,13-15,18-20,23,28-29H,3-9,12H2,1-2H3,(H,39,42)(H,40,41)/t18?,19-,20+,23?,28+,29-/m1/s1
InChIKeyVDZUYBITUUTAHJ-MRMXYHPQSA-N
MW645.65 g/mol
LogP6.01
Rot. Bonds9

About ethyl 4-[5-[[(1S,2R,3S,4R)-3-[[3-cyano-5-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylate

ethyl 4-[5-[[(1S,2R,3S,4R)-3-[[3-cyano-5-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylate (PubChem CID 163395931) has the molecular formula C33H35F4N3O6 and a molecular weight of 645.65 g/mol. Its IUPAC name is ethyl 4-[5-[[(1S,2R,3S,4R)-3-[[3-cyano-5-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-[[(1S,2R,3S,4R)-3-[[3-cyano-5-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylate
PubChem CID163395931
Molecular FormulaC33H35F4N3O6
Molecular Weight645.65 g/mol
Exact Mass645.25
IUPAC Nameethyl 4-[5-[[(1S,2R,3S,4R)-3-[[3-cyano-5-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Oc2cc(C(=O)N[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C(=O)Nc3cc(C#N)cc(C(F)(F)F)c3)c(OC)cc2F)CC1
InChIInChI=1S/C33H35F4N3O6/c1-3-45-32(43)18-6-8-23(9-7-18)46-27-14-24(26(44-2)15-25(27)34)30(41)40-29-20-5-4-19(12-20)28(29)31(42)39-22-11-17(16-38)10-21(13-22)33(35,36)37/h10-11,13-15,18-20,23,28-29H,3-9,12H2,1-2H3,(H,39,42)(H,40,41)/t18?,19-,20+,23?,28+,29-/m1/s1
InChIKeyVDZUYBITUUTAHJ-MRMXYHPQSA-N
XLogP6.01
TPSA126.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.65
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[5-[[(1S,2R,3S,4R)-3-[[3-cyano-5-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[[(1S,2R,3S,4R)-3-[[3-cyano-5-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[5-[[(1S,2R,3S,4R)-3-[[3-cyano-5-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylate (CID 163395931) is ethyl 4-[5-[[(1S,2R,3S,4R)-3-[[3-cyano-5-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-[[(1S,2R,3S,4R)-3-[[3-cyano-5-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[5-[[(1S,2R,3S,4R)-3-[[3-cyano-5-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(Oc2cc(C(=O)N[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C(=O)Nc3cc(C#N)cc(C(F)(F)F)c3)c(OC)cc2F)CC1.
What is the InChIKey of ethyl 4-[5-[[(1S,2R,3S,4R)-3-[[3-cyano-5-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylate?
The InChIKey is VDZUYBITUUTAHJ-MRMXYHPQSA-N. The full InChI is InChI=1S/C33H35F4N3O6/c1-3-45-32(43)18-6-8-23(9-7-18)46-27-14-24(26(44-2)15-25(27)34)30(41)40-29-20-5-4-19(12-20)28(29)31(42)39-22-11-17(16-38)10-21(13-22)33(35,36)37/h10-11,13-15,18-20,23,28-29H,3-9,12H2,1-2H3,(H,39,42)(H,40,41)/t18?,19-,20+,23?,28+,29-/m1/s1.
What are the key properties of ethyl 4-[5-[[(1S,2R,3S,4R)-3-[[3-cyano-5-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylate?
ethyl 4-[5-[[(1S,2R,3S,4R)-3-[[3-cyano-5-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylate has a molecular weight of 645.65 g/mol, XLogP of 6.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[[(1S,2R,3S,4R)-3-[[3-cyano-5-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 163395931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).