N-[[4-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]-3,3-difluorocyclopentane-1-carboxamide

C33H39F2N5O3 — CID 154683139

IUPACN-[[4-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]-3,3-difluorocyclopentane-1-carboxamide
SMILESO=C(C1CCC(F)(F)C1)N(CC12CCC(c3nc(CC4CC4)no3)(CC1)CC2)c1cccc(-c2nc(CC3CC3)no2)c1
InChIInChI=1S/C33H39F2N5O3/c34-33(35)9-8-24(19-33)29(41)40(25-3-1-2-23(18-25)28-36-26(38-42-28)16-21-4-5-21)20-31-10-13-32(14-11-31,15-12-31)30-37-27(39-43-30)17-22-6-7-22/h1-3,18,21-22,24H,4-17,19-20H2
InChIKeyNTOUEBFVPMUKAP-UHFFFAOYSA-N
MW591.70 g/mol
LogP7.09
Rot. Bonds10

About N-[[4-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]-3,3-difluorocyclopentane-1-carboxamide

N-[[4-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]-3,3-difluorocyclopentane-1-carboxamide (PubChem CID 154683139) has the molecular formula C33H39F2N5O3 and a molecular weight of 591.70 g/mol. Its IUPAC name is N-[[4-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]-3,3-difluorocyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]-3,3-difluorocyclopentane-1-carboxamide
PubChem CID154683139
Molecular FormulaC33H39F2N5O3
Molecular Weight591.70 g/mol
Exact Mass591.30
IUPAC NameN-[[4-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]-3,3-difluorocyclopentane-1-carboxamide
SMILESO=C(C1CCC(F)(F)C1)N(CC12CCC(c3nc(CC4CC4)no3)(CC1)CC2)c1cccc(-c2nc(CC3CC3)no2)c1
InChIInChI=1S/C33H39F2N5O3/c34-33(35)9-8-24(19-33)29(41)40(25-3-1-2-23(18-25)28-36-26(38-42-28)16-21-4-5-21)20-31-10-13-32(14-11-31,15-12-31)30-37-27(39-43-30)17-22-6-7-22/h1-3,18,21-22,24H,4-17,19-20H2
InChIKeyNTOUEBFVPMUKAP-UHFFFAOYSA-N
XLogP7.09
TPSA98.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.70
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[[4-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]-3,3-difluorocyclopentane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]-3,3-difluorocyclopentane-1-carboxamide?
The IUPAC name of N-[[4-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]-3,3-difluorocyclopentane-1-carboxamide (CID 154683139) is N-[[4-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]-3,3-difluorocyclopentane-1-carboxamide.
What is the SMILES notation for N-[[4-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]-3,3-difluorocyclopentane-1-carboxamide?
The canonical SMILES for N-[[4-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]-3,3-difluorocyclopentane-1-carboxamide is O=C(C1CCC(F)(F)C1)N(CC12CCC(c3nc(CC4CC4)no3)(CC1)CC2)c1cccc(-c2nc(CC3CC3)no2)c1.
What is the InChIKey of N-[[4-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]-3,3-difluorocyclopentane-1-carboxamide?
The InChIKey is NTOUEBFVPMUKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F2N5O3/c34-33(35)9-8-24(19-33)29(41)40(25-3-1-2-23(18-25)28-36-26(38-42-28)16-21-4-5-21)20-31-10-13-32(14-11-31,15-12-31)30-37-27(39-43-30)17-22-6-7-22/h1-3,18,21-22,24H,4-17,19-20H2.
What are the key properties of N-[[4-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]-3,3-difluorocyclopentane-1-carboxamide?
N-[[4-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]-3,3-difluorocyclopentane-1-carboxamide has a molecular weight of 591.70 g/mol, XLogP of 7.09, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]-3,3-difluorocyclopentane-1-carboxamide is sourced from PubChem (CID 154683139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).