N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-N-[3-[4-(difluoromethoxy)phenyl]phenyl]-4-fluoro-2-methylidenebutanamide

C29H34F3N3O3 — CID 166977110

IUPACN-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-N-[3-[4-(difluoromethoxy)phenyl]phenyl]-4-fluoro-2-methylidenebutanamide
SMILESC=C(CCF)C(=O)N(CCCCCc1nc(C(C)(C)C)no1)c1cccc(-c2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C29H34F3N3O3/c1-20(16-17-30)26(36)35(18-7-5-6-11-25-33-27(34-38-25)29(2,3)4)23-10-8-9-22(19-23)21-12-14-24(15-13-21)37-28(31)32/h8-10,12-15,19,28H,1,5-7,11,16-18H2,2-4H3
InChIKeyWYZLBIDPNRFJBR-UHFFFAOYSA-N
MW529.60 g/mol
LogP7.30
Rot. Bonds13

About N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-N-[3-[4-(difluoromethoxy)phenyl]phenyl]-4-fluoro-2-methylidenebutanamide

N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-N-[3-[4-(difluoromethoxy)phenyl]phenyl]-4-fluoro-2-methylidenebutanamide (PubChem CID 166977110) has the molecular formula C29H34F3N3O3 and a molecular weight of 529.60 g/mol. Its IUPAC name is N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-N-[3-[4-(difluoromethoxy)phenyl]phenyl]-4-fluoro-2-methylidenebutanamide.

Molecular Properties

Compound NameN-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-N-[3-[4-(difluoromethoxy)phenyl]phenyl]-4-fluoro-2-methylidenebutanamide
PubChem CID166977110
Molecular FormulaC29H34F3N3O3
Molecular Weight529.60 g/mol
Exact Mass529.26
IUPAC NameN-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-N-[3-[4-(difluoromethoxy)phenyl]phenyl]-4-fluoro-2-methylidenebutanamide
SMILESC=C(CCF)C(=O)N(CCCCCc1nc(C(C)(C)C)no1)c1cccc(-c2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C29H34F3N3O3/c1-20(16-17-30)26(36)35(18-7-5-6-11-25-33-27(34-38-25)29(2,3)4)23-10-8-9-22(19-23)21-12-14-24(15-13-21)37-28(31)32/h8-10,12-15,19,28H,1,5-7,11,16-18H2,2-4H3
InChIKeyWYZLBIDPNRFJBR-UHFFFAOYSA-N
XLogP7.30
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.60
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-2-methylidenebutanamide
CID 166976975
N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-2-methylidene-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]butanamide
CID 166977203
N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-(3-methoxyphenyl)-2-methylidenebutanamide
CID 154683890
N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-[3-(5-methoxypyrimidin-2-yl)phenyl]pent-4-enamide
CID 166977128
4-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-2-methylidene-N-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pentyl]butanamide
CID 170102721
N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-N-[3-[4-(difluoromethoxy)phenyl]phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide
CID 166977154
N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-N-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-4-fluoropent-4-enamide
CID 166976960
N-[3-(2-cyclopropyl-[1,3]thiazolo[4,5-b]pyridin-6-yl)phenyl]-N-[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentyl]-4-fluoro-2-methylidenebutanamide
CID 166977342
4-fluoro-2-methylidene-N-[3-(2-propyl-1,3-oxazol-5-yl)phenyl]-N-[5-[4-(trifluoromethyl)-2-pyridinyl]pentyl]butanamide
CID 166976740
N-[[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-bicyclo[3.1.1]hept-1-enyl]methyl]-4-fluoro-2-methylidene-N-[3-(2-methylidene-3H-1,3-benzoxazol-6-yl)phenyl]butanamide
CID 166977237
N-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentyl]-4-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]pent-4-enamide
CID 166977355
N-(5-aminopentyl)-N-[3-[4-(difluoromethoxy)phenyl]phenyl]-3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxamide
CID 166977456

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-N-[3-[4-(difluoromethoxy)phenyl]phenyl]-4-fluoro-2-methylidenebutanamide?
The IUPAC name of N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-N-[3-[4-(difluoromethoxy)phenyl]phenyl]-4-fluoro-2-methylidenebutanamide (CID 166977110) is N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-N-[3-[4-(difluoromethoxy)phenyl]phenyl]-4-fluoro-2-methylidenebutanamide.
What is the SMILES notation for N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-N-[3-[4-(difluoromethoxy)phenyl]phenyl]-4-fluoro-2-methylidenebutanamide?
The canonical SMILES for N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-N-[3-[4-(difluoromethoxy)phenyl]phenyl]-4-fluoro-2-methylidenebutanamide is C=C(CCF)C(=O)N(CCCCCc1nc(C(C)(C)C)no1)c1cccc(-c2ccc(OC(F)F)cc2)c1.
What is the InChIKey of N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-N-[3-[4-(difluoromethoxy)phenyl]phenyl]-4-fluoro-2-methylidenebutanamide?
The InChIKey is WYZLBIDPNRFJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N3O3/c1-20(16-17-30)26(36)35(18-7-5-6-11-25-33-27(34-38-25)29(2,3)4)23-10-8-9-22(19-23)21-12-14-24(15-13-21)37-28(31)32/h8-10,12-15,19,28H,1,5-7,11,16-18H2,2-4H3.
What are the key properties of N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-N-[3-[4-(difluoromethoxy)phenyl]phenyl]-4-fluoro-2-methylidenebutanamide?
N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-N-[3-[4-(difluoromethoxy)phenyl]phenyl]-4-fluoro-2-methylidenebutanamide has a molecular weight of 529.60 g/mol, XLogP of 7.30, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-N-[3-[4-(difluoromethoxy)phenyl]phenyl]-4-fluoro-2-methylidenebutanamide is sourced from PubChem (CID 166977110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).