N-[4-[[1-[2-[4-[[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]carbamoyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazol-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-tricyclo[3.1.0.02,6]hexanyl]oxy]-3,5-difluorophenyl]-2-pyrrolidin-1-yl-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide

C47H44F10N6O6 — CID 170720363

About N-[4-[[1-[2-[4-[[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]carbamoyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazol-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-tricyclo[3.1.0.02,6]hexanyl]oxy]-3,5-difluorophenyl]-2-pyrrolidin-1-yl-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide

N-[4-[[1-[2-[4-[[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]carbamoyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazol-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-tricyclo[3.1.0.02,6]hexanyl]oxy]-3,5-difluorophenyl]-2-pyrrolidin-1-yl-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide (PubChem CID 170720363) has the molecular formula C47H44F10N6O6 and a molecular weight of 978.88 g/mol. Its IUPAC name is N-[4-[[1-[2-[4-[[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]carbamoyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazol-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-tricyclo[3.1.0.02,6]hexanyl]oxy]-3,5-difluorophenyl]-2-pyrrolidin-1-yl-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[1-[2-[4-[[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]carbamoyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazol-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-tricyclo[3.1.0.02,6]hexanyl]oxy]-3,5-difluorophenyl]-2-pyrrolidin-1-yl-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
• PubChem CID: 170720363
• Molecular Formula: C47H44F10N6O6
• Molecular Weight: 978.88 g/mol
• Exact Mass: 978.32
• IUPAC Name: N-[4-[[1-[2-[4-[[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]carbamoyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazol-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-tricyclo[3.1.0.02,6]hexanyl]oxy]-3,5-difluorophenyl]-2-pyrrolidin-1-yl-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
• SMILES: O=C(Nc1cc(F)c(OC2CC3C4C2C34C2CC3CN(c4nc(C(=O)Nc5cc(F)c(OC6CC7CC7C6)c(F)c5)c(CC(F)(F)F)o4)CC3C2)c(F)c1)c1nc(N2CCCC2)oc1CC(F)(F)F
• InChI: InChI=1S/C47H44F10N6O6/c48-28-10-24(11-29(49)39(28)66-26-8-19-5-20(19)9-26)58-42(65)38-34(16-46(55,56)57)69-44(61-38)63-17-21-6-23(7-22(21)18-63)47-27-14-32(36(47)35(27)47)67-40-30(50)12-25(13-31(40)51)59-41(64)37-33(15-45(52,53)54)68-43(60-37)62-3-1-2-4-62/h10-13,19-23,26-27,32,35-36H,1-9,14-18H2,(H,58,65)(H,59,64)
• InChIKey: LMNQVPCGHXCSJH-UHFFFAOYSA-N
• XLogP: 9.89
• TPSA: 135.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.88
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-[2-[4-[[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]carbamoyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazol-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-tricyclo[3.1.0.02,6]hexanyl]oxy]-3,5-difluorophenyl]-2-pyrrolidin-1-yl-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[4-[[1-[2-[4-[[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]carbamoyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazol-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-tricyclo[3.1.0.02,6]hexanyl]oxy]-3,5-difluorophenyl]-2-pyrrolidin-1-yl-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide (CID 170720363) is N-[4-[[1-[2-[4-[[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]carbamoyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazol-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-tricyclo[3.1.0.02,6]hexanyl]oxy]-3,5-difluorophenyl]-2-pyrrolidin-1-yl-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-[4-[[1-[2-[4-[[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]carbamoyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazol-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-tricyclo[3.1.0.02,6]hexanyl]oxy]-3,5-difluorophenyl]-2-pyrrolidin-1-yl-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-[4-[[1-[2-[4-[[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]carbamoyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazol-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-tricyclo[3.1.0.02,6]hexanyl]oxy]-3,5-difluorophenyl]-2-pyrrolidin-1-yl-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide is O=C(Nc1cc(F)c(OC2CC3C4C2C34C2CC3CN(c4nc(C(=O)Nc5cc(F)c(OC6CC7CC7C6)c(F)c5)c(CC(F)(F)F)o4)CC3C2)c(F)c1)c1nc(N2CCCC2)oc1CC(F)(F)F.

What is the InChIKey of N-[4-[[1-[2-[4-[[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]carbamoyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazol-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-tricyclo[3.1.0.02,6]hexanyl]oxy]-3,5-difluorophenyl]-2-pyrrolidin-1-yl-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide?

The InChIKey is LMNQVPCGHXCSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44F10N6O6/c48-28-10-24(11-29(49)39(28)66-26-8-19-5-20(19)9-26)58-42(65)38-34(16-46(55,56)57)69-44(61-38)63-17-21-6-23(7-22(21)18-63)47-27-14-32(36(47)35(27)47)67-40-30(50)12-25(13-31(40)51)59-41(64)37-33(15-45(52,53)54)68-43(60-37)62-3-1-2-4-62/h10-13,19-23,26-27,32,35-36H,1-9,14-18H2,(H,58,65)(H,59,64).

What are the key properties of N-[4-[[1-[2-[4-[[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]carbamoyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazol-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-tricyclo[3.1.0.02,6]hexanyl]oxy]-3,5-difluorophenyl]-2-pyrrolidin-1-yl-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide?

N-[4-[[1-[2-[4-[[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]carbamoyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazol-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-tricyclo[3.1.0.02,6]hexanyl]oxy]-3,5-difluorophenyl]-2-pyrrolidin-1-yl-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 978.88 g/mol, XLogP of 9.89, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[1-[2-[4-[[4-(3-bicyclo[3.1.0]hexanyloxy)-3,5-difluorophenyl]carbamoyl]-5-(2,2,2-trifluoroethyl)-1,3-oxazol-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-tricyclo[3.1.0.02,6]hexanyl]oxy]-3,5-difluorophenyl]-2-pyrrolidin-1-yl-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 170720363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).