N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-2-methylidene-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]butanamide

C26H27F4N5O2 — CID 166977203

IUPACN-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-2-methylidene-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]butanamide
SMILESC=C(CCF)C(=O)N(CCCCCc1nc(C2CC2)no1)c1cccc(-c2cnc(C(F)(F)F)nc2)c1
InChIInChI=1S/C26H27F4N5O2/c1-17(11-12-27)24(36)35(13-4-2-3-8-22-33-23(34-37-22)18-9-10-18)21-7-5-6-19(14-21)20-15-31-25(32-16-20)26(28,29)30/h5-7,14-16,18H,1-4,8-13H2
InChIKeyLWCKBFATNVXQAO-UHFFFAOYSA-N
MW517.53 g/mol
LogP6.08
Rot. Bonds12

About N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-2-methylidene-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]butanamide

N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-2-methylidene-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]butanamide (PubChem CID 166977203) has the molecular formula C26H27F4N5O2 and a molecular weight of 517.53 g/mol. Its IUPAC name is N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-2-methylidene-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]butanamide.

Molecular Properties

Compound NameN-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-2-methylidene-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]butanamide
PubChem CID166977203
Molecular FormulaC26H27F4N5O2
Molecular Weight517.53 g/mol
Exact Mass517.21
IUPAC NameN-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-2-methylidene-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]butanamide
SMILESC=C(CCF)C(=O)N(CCCCCc1nc(C2CC2)no1)c1cccc(-c2cnc(C(F)(F)F)nc2)c1
InChIInChI=1S/C26H27F4N5O2/c1-17(11-12-27)24(36)35(13-4-2-3-8-22-33-23(34-37-22)18-9-10-18)21-7-5-6-19(14-21)20-15-31-25(32-16-20)26(28,29)30/h5-7,14-16,18H,1-4,8-13H2
InChIKeyLWCKBFATNVXQAO-UHFFFAOYSA-N
XLogP6.08
TPSA85.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.53
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-N-(3-methoxyphenyl)-2-methylidenebutanamide
CID 154683890
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
N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-N-[3-[4-(difluoromethoxy)phenyl]phenyl]-4-fluoro-2-methylidenebutanamide
CID 166977110
N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-[3-(2-methyl-1,3-benzothiazol-5-yl)phenyl]pent-4-enamide
CID 166977046
N-[3-(3-cyano-4-fluorophenyl)phenyl]-N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoropent-4-enamide;ethene
CID 154682993
N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-N-[3-(4-ethoxy-2-pyridinyl)phenyl]-4-fluoropent-4-enamide
CID 166977225
N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-4-hydroxypiperidine-1-carboxamide
CID 167077833
N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide
CID 166976712
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-[3-(2-cyclopropylpyrimidin-5-yl)phenyl]-N-[5-[5-(trifluoromethyl)-2-pyridinyl]pentyl]butanamide
CID 154683010
N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-[3-[1-(oxetan-3-yl)pyrazol-3-yl]phenyl]pent-4-enamide
CID 166976908

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-2-methylidene-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]butanamide?
The IUPAC name of 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) is N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-2-methylidene-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]butanamide.
What is the SMILES notation for N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-2-methylidene-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]butanamide?
The canonical SMILES for N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-2-methylidene-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]butanamide is C=C(CCF)C(=O)N(CCCCCc1nc(C2CC2)no1)c1cccc(-c2cnc(C(F)(F)F)nc2)c1.
What is the InChIKey of N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-2-methylidene-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]butanamide?
The InChIKey is LWCKBFATNVXQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4N5O2/c1-17(11-12-27)24(36)35(13-4-2-3-8-22-33-23(34-37-22)18-9-10-18)21-7-5-6-19(14-21)20-15-31-25(32-16-20)26(28,29)30/h5-7,14-16,18H,1-4,8-13H2.
What are the key properties of N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-2-methylidene-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]butanamide?
N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-2-methylidene-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]butanamide has a molecular weight of 517.53 g/mol, XLogP of 6.08, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-2-methylidene-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]butanamide is sourced from PubChem (CID 166977203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).