N-[8-[[1-[(3,3-difluorocyclobutyl)methyl]piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-[(1S,2R)-2-fluorocyclopropyl]-1,2-oxazole-3-carboxamide

C25H35F3N4O4S — CID 177148428

IUPACN-[8-[[1-[(3,3-difluorocyclobutyl)methyl]piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-[(1S,2R)-2-fluorocyclopropyl]-1,2-oxazole-3-carboxamide
SMILESO=C(NC1CC2CCC(C1)N2S(=O)(=O)CC1CCN(CC2CC(F)(F)C2)CC1)c1cc([C@@H]2C[C@H]2F)on1
InChIInChI=1S/C25H35F3N4O4S/c26-21-9-20(21)23-10-22(30-36-23)24(33)29-17-7-18-1-2-19(8-17)32(18)37(34,35)14-15-3-5-31(6-4-15)13-16-11-25(27,28)12-16/h10,15-21H,1-9,11-14H2,(H,29,33)/t17?,18?,19?,20-,21-/m1/s1
InChIKeyXQSRXMOKQGPCHH-VXYXHYNYSA-N
MW544.64 g/mol
LogP3.31
Rot. Bonds8

About N-[8-[[1-[(3,3-difluorocyclobutyl)methyl]piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-[(1S,2R)-2-fluorocyclopropyl]-1,2-oxazole-3-carboxamide

N-[8-[[1-[(3,3-difluorocyclobutyl)methyl]piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-[(1S,2R)-2-fluorocyclopropyl]-1,2-oxazole-3-carboxamide (PubChem CID 177148428) has the molecular formula C25H35F3N4O4S and a molecular weight of 544.64 g/mol. Its IUPAC name is N-[8-[[1-[(3,3-difluorocyclobutyl)methyl]piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-[(1S,2R)-2-fluorocyclopropyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[8-[[1-[(3,3-difluorocyclobutyl)methyl]piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-[(1S,2R)-2-fluorocyclopropyl]-1,2-oxazole-3-carboxamide
PubChem CID177148428
Molecular FormulaC25H35F3N4O4S
Molecular Weight544.64 g/mol
Exact Mass544.23
IUPAC NameN-[8-[[1-[(3,3-difluorocyclobutyl)methyl]piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-[(1S,2R)-2-fluorocyclopropyl]-1,2-oxazole-3-carboxamide
SMILESO=C(NC1CC2CCC(C1)N2S(=O)(=O)CC1CCN(CC2CC(F)(F)C2)CC1)c1cc([C@@H]2C[C@H]2F)on1
InChIInChI=1S/C25H35F3N4O4S/c26-21-9-20(21)23-10-22(30-36-23)24(33)29-17-7-18-1-2-19(8-17)32(18)37(34,35)14-15-3-5-31(6-4-15)13-16-11-25(27,28)12-16/h10,15-21H,1-9,11-14H2,(H,29,33)/t17?,18?,19?,20-,21-/m1/s1
InChIKeyXQSRXMOKQGPCHH-VXYXHYNYSA-N
XLogP3.31
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.64
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[8-[[1-[(3,3-difluorocyclobutyl)methyl]piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-[(1S,2R)-2-fluorocyclopropyl]-1,2-oxazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[8-[[1-[(3,3-difluorocyclobutyl)methyl]piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-[(1S,2R)-2-fluorocyclopropyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[8-[[1-[(3,3-difluorocyclobutyl)methyl]piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-[(1S,2R)-2-fluorocyclopropyl]-1,2-oxazole-3-carboxamide (CID 177148428) is N-[8-[[1-[(3,3-difluorocyclobutyl)methyl]piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-[(1S,2R)-2-fluorocyclopropyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[8-[[1-[(3,3-difluorocyclobutyl)methyl]piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-[(1S,2R)-2-fluorocyclopropyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[8-[[1-[(3,3-difluorocyclobutyl)methyl]piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-[(1S,2R)-2-fluorocyclopropyl]-1,2-oxazole-3-carboxamide is O=C(NC1CC2CCC(C1)N2S(=O)(=O)CC1CCN(CC2CC(F)(F)C2)CC1)c1cc([C@@H]2C[C@H]2F)on1.
What is the InChIKey of N-[8-[[1-[(3,3-difluorocyclobutyl)methyl]piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-[(1S,2R)-2-fluorocyclopropyl]-1,2-oxazole-3-carboxamide?
The InChIKey is XQSRXMOKQGPCHH-VXYXHYNYSA-N. The full InChI is InChI=1S/C25H35F3N4O4S/c26-21-9-20(21)23-10-22(30-36-23)24(33)29-17-7-18-1-2-19(8-17)32(18)37(34,35)14-15-3-5-31(6-4-15)13-16-11-25(27,28)12-16/h10,15-21H,1-9,11-14H2,(H,29,33)/t17?,18?,19?,20-,21-/m1/s1.
What are the key properties of N-[8-[[1-[(3,3-difluorocyclobutyl)methyl]piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-[(1S,2R)-2-fluorocyclopropyl]-1,2-oxazole-3-carboxamide?
N-[8-[[1-[(3,3-difluorocyclobutyl)methyl]piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-[(1S,2R)-2-fluorocyclopropyl]-1,2-oxazole-3-carboxamide has a molecular weight of 544.64 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[[1-[(3,3-difluorocyclobutyl)methyl]piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-[(1S,2R)-2-fluorocyclopropyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 177148428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).