cis-methyl (1S,3R)-3-[[3-[[2,2-difluoro-6-[[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]carbamoyl]-1,3-benzodioxol-5-yl]carbamoyl]-4-methoxy-2-pyridinyl]amino]cyclohexane-1-carboxylate

C30H31F5N4O7 — CID 178008834

IUPACcis-methyl (1S,3R)-3-[[3-[[2,2-difluoro-6-[[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]carbamoyl]-1,3-benzodioxol-5-yl]carbamoyl]-4-methoxy-2-pyridinyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H](Nc2nccc(OC)c2C(=O)Nc2cc3c(cc2C(=O)NC24CC(C2)C(C(F)(F)F)C4)OC(F)(F)O3)C1
InChIInChI=1S/C30H31F5N4O7/c1-43-20-6-7-36-24(37-16-5-3-4-14(8-16)27(42)44-2)23(20)26(41)38-19-10-22-21(45-30(34,35)46-22)9-17(19)25(40)39-28-11-15(12-28)18(13-28)29(31,32)33/h6-7,9-10,14-16,18H,3-5,8,11-13H2,1-2H3,(H,36,37)(H,38,41)(H,39,40)/t14-,15?,16+,18?,28?/m0/s1
InChIKeyXWYVDQJCTVJAMO-ZOUJRAHWSA-N
MW654.59 g/mol
LogP5.27
Rot. Bonds8

About cis-methyl (1S,3R)-3-[[3-[[2,2-difluoro-6-[[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]carbamoyl]-1,3-benzodioxol-5-yl]carbamoyl]-4-methoxy-2-pyridinyl]amino]cyclohexane-1-carboxylate

cis-methyl (1S,3R)-3-[[3-[[2,2-difluoro-6-[[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]carbamoyl]-1,3-benzodioxol-5-yl]carbamoyl]-4-methoxy-2-pyridinyl]amino]cyclohexane-1-carboxylate (PubChem CID 178008834) has the molecular formula C30H31F5N4O7 and a molecular weight of 654.59 g/mol. Its IUPAC name is cis-methyl (1S,3R)-3-[[3-[[2,2-difluoro-6-[[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]carbamoyl]-1,3-benzodioxol-5-yl]carbamoyl]-4-methoxy-2-pyridinyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,3R)-3-[[3-[[2,2-difluoro-6-[[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]carbamoyl]-1,3-benzodioxol-5-yl]carbamoyl]-4-methoxy-2-pyridinyl]amino]cyclohexane-1-carboxylate
PubChem CID178008834
Molecular FormulaC30H31F5N4O7
Molecular Weight654.59 g/mol
Exact Mass654.21
IUPAC Namecis-methyl (1S,3R)-3-[[3-[[2,2-difluoro-6-[[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]carbamoyl]-1,3-benzodioxol-5-yl]carbamoyl]-4-methoxy-2-pyridinyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H](Nc2nccc(OC)c2C(=O)Nc2cc3c(cc2C(=O)NC24CC(C2)C(C(F)(F)F)C4)OC(F)(F)O3)C1
InChIInChI=1S/C30H31F5N4O7/c1-43-20-6-7-36-24(37-16-5-3-4-14(8-16)27(42)44-2)23(20)26(41)38-19-10-22-21(45-30(34,35)46-22)9-17(19)25(40)39-28-11-15(12-28)18(13-28)29(31,32)33/h6-7,9-10,14-16,18H,3-5,8,11-13H2,1-2H3,(H,36,37)(H,38,41)(H,39,40)/t14-,15?,16+,18?,28?/m0/s1
InChIKeyXWYVDQJCTVJAMO-ZOUJRAHWSA-N
XLogP5.27
TPSA137.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.59
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze cis-methyl (1S,3R)-3-[[3-[[2,2-difluoro-6-[[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]carbamoyl]-1,3-benzodioxol-5-yl]carbamoyl]-4-methoxy-2-pyridinyl]amino]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,3R)-3-[[3-[[2,2-difluoro-6-[[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]carbamoyl]-1,3-benzodioxol-5-yl]carbamoyl]-4-methoxy-2-pyridinyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1S,3R)-3-[[3-[[2,2-difluoro-6-[[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]carbamoyl]-1,3-benzodioxol-5-yl]carbamoyl]-4-methoxy-2-pyridinyl]amino]cyclohexane-1-carboxylate (CID 178008834) is cis-methyl (1S,3R)-3-[[3-[[2,2-difluoro-6-[[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]carbamoyl]-1,3-benzodioxol-5-yl]carbamoyl]-4-methoxy-2-pyridinyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,3R)-3-[[3-[[2,2-difluoro-6-[[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]carbamoyl]-1,3-benzodioxol-5-yl]carbamoyl]-4-methoxy-2-pyridinyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,3R)-3-[[3-[[2,2-difluoro-6-[[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]carbamoyl]-1,3-benzodioxol-5-yl]carbamoyl]-4-methoxy-2-pyridinyl]amino]cyclohexane-1-carboxylate is COC(=O)[C@H]1CCC[C@@H](Nc2nccc(OC)c2C(=O)Nc2cc3c(cc2C(=O)NC24CC(C2)C(C(F)(F)F)C4)OC(F)(F)O3)C1.
What is the InChIKey of cis-methyl (1S,3R)-3-[[3-[[2,2-difluoro-6-[[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]carbamoyl]-1,3-benzodioxol-5-yl]carbamoyl]-4-methoxy-2-pyridinyl]amino]cyclohexane-1-carboxylate?
The InChIKey is XWYVDQJCTVJAMO-ZOUJRAHWSA-N. The full InChI is InChI=1S/C30H31F5N4O7/c1-43-20-6-7-36-24(37-16-5-3-4-14(8-16)27(42)44-2)23(20)26(41)38-19-10-22-21(45-30(34,35)46-22)9-17(19)25(40)39-28-11-15(12-28)18(13-28)29(31,32)33/h6-7,9-10,14-16,18H,3-5,8,11-13H2,1-2H3,(H,36,37)(H,38,41)(H,39,40)/t14-,15?,16+,18?,28?/m0/s1.
What are the key properties of cis-methyl (1S,3R)-3-[[3-[[2,2-difluoro-6-[[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]carbamoyl]-1,3-benzodioxol-5-yl]carbamoyl]-4-methoxy-2-pyridinyl]amino]cyclohexane-1-carboxylate?
cis-methyl (1S,3R)-3-[[3-[[2,2-difluoro-6-[[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]carbamoyl]-1,3-benzodioxol-5-yl]carbamoyl]-4-methoxy-2-pyridinyl]amino]cyclohexane-1-carboxylate has a molecular weight of 654.59 g/mol, XLogP of 5.27, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,3R)-3-[[3-[[2,2-difluoro-6-[[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]carbamoyl]-1,3-benzodioxol-5-yl]carbamoyl]-4-methoxy-2-pyridinyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 178008834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).