N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3,3-difluoro-N-[3-(5-fluoro-1,3-benzoxazol-2-yl)phenyl]cyclobutane-1-carboxamide

C32H31F3N4O3 — CID 155060537

IUPACN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3,3-difluoro-N-[3-(5-fluoro-1,3-benzoxazol-2-yl)phenyl]cyclobutane-1-carboxamide
SMILESO=C(C1CC(F)(F)C1)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2nc3cc(F)ccc3o2)c1
InChIInChI=1S/C32H31F3N4O3/c33-22-6-7-25-24(15-22)36-27(41-25)20-2-1-3-23(14-20)39(28(40)21-16-32(34,35)17-21)18-30-8-11-31(12-9-30,13-10-30)29-37-26(38-42-29)19-4-5-19/h1-3,6-7,14-15,19,21H,4-5,8-13,16-18H2
InChIKeyXQRXBXBCVDLJRC-UHFFFAOYSA-N
MW576.62 g/mol
LogP7.56
Rot. Bonds7

About N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3,3-difluoro-N-[3-(5-fluoro-1,3-benzoxazol-2-yl)phenyl]cyclobutane-1-carboxamide

N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3,3-difluoro-N-[3-(5-fluoro-1,3-benzoxazol-2-yl)phenyl]cyclobutane-1-carboxamide (PubChem CID 155060537) has the molecular formula C32H31F3N4O3 and a molecular weight of 576.62 g/mol. Its IUPAC name is N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3,3-difluoro-N-[3-(5-fluoro-1,3-benzoxazol-2-yl)phenyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3,3-difluoro-N-[3-(5-fluoro-1,3-benzoxazol-2-yl)phenyl]cyclobutane-1-carboxamide
PubChem CID155060537
Molecular FormulaC32H31F3N4O3
Molecular Weight576.62 g/mol
Exact Mass576.23
IUPAC NameN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3,3-difluoro-N-[3-(5-fluoro-1,3-benzoxazol-2-yl)phenyl]cyclobutane-1-carboxamide
SMILESO=C(C1CC(F)(F)C1)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2nc3cc(F)ccc3o2)c1
InChIInChI=1S/C32H31F3N4O3/c33-22-6-7-25-24(15-22)36-27(41-25)20-2-1-3-23(14-20)39(28(40)21-16-32(34,35)17-21)18-30-8-11-31(12-9-30,13-10-30)29-37-26(38-42-29)19-4-5-19/h1-3,6-7,14-15,19,21H,4-5,8-13,16-18H2
InChIKeyXQRXBXBCVDLJRC-UHFFFAOYSA-N
XLogP7.56
TPSA85.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.62
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3,3-difluoro-N-[3-(5-fluoro-1,3-benzoxazol-2-yl)phenyl]cyclobutane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3,3-difluoro-N-[3-(5-fluoro-1,3-benzoxazol-2-yl)phenyl]cyclobutane-1-carboxamide?
The IUPAC name of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3,3-difluoro-N-[3-(5-fluoro-1,3-benzoxazol-2-yl)phenyl]cyclobutane-1-carboxamide (CID 155060537) is N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3,3-difluoro-N-[3-(5-fluoro-1,3-benzoxazol-2-yl)phenyl]cyclobutane-1-carboxamide.
What is the SMILES notation for N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3,3-difluoro-N-[3-(5-fluoro-1,3-benzoxazol-2-yl)phenyl]cyclobutane-1-carboxamide?
The canonical SMILES for N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3,3-difluoro-N-[3-(5-fluoro-1,3-benzoxazol-2-yl)phenyl]cyclobutane-1-carboxamide is O=C(C1CC(F)(F)C1)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2nc3cc(F)ccc3o2)c1.
What is the InChIKey of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3,3-difluoro-N-[3-(5-fluoro-1,3-benzoxazol-2-yl)phenyl]cyclobutane-1-carboxamide?
The InChIKey is XQRXBXBCVDLJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N4O3/c33-22-6-7-25-24(15-22)36-27(41-25)20-2-1-3-23(14-20)39(28(40)21-16-32(34,35)17-21)18-30-8-11-31(12-9-30,13-10-30)29-37-26(38-42-29)19-4-5-19/h1-3,6-7,14-15,19,21H,4-5,8-13,16-18H2.
What are the key properties of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3,3-difluoro-N-[3-(5-fluoro-1,3-benzoxazol-2-yl)phenyl]cyclobutane-1-carboxamide?
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3,3-difluoro-N-[3-(5-fluoro-1,3-benzoxazol-2-yl)phenyl]cyclobutane-1-carboxamide has a molecular weight of 576.62 g/mol, XLogP of 7.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3,3-difluoro-N-[3-(5-fluoro-1,3-benzoxazol-2-yl)phenyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 155060537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).