N-(3-bromophenyl)-N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-4-fluoro-2-methylidenebutanamide

C23H29BrFN3O — CID 155064079

IUPACN-(3-bromophenyl)-N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-4-fluoro-2-methylidenebutanamide
SMILESC=C(CCF)C(=O)N(CCCCCc1cc(C2CC2)nn1C)c1cccc(Br)c1
InChIInChI=1S/C23H29BrFN3O/c1-17(12-13-25)23(29)28(21-9-6-7-19(24)15-21)14-5-3-4-8-20-16-22(18-10-11-18)26-27(20)2/h6-7,9,15-16,18H,1,3-5,8,10-14H2,2H3
InChIKeyRROPCIMTKXUCMK-UHFFFAOYSA-N
MW462.41 g/mol
LogP5.72
Rot. Bonds11

About N-(3-bromophenyl)-N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-4-fluoro-2-methylidenebutanamide

N-(3-bromophenyl)-N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-4-fluoro-2-methylidenebutanamide (PubChem CID 155064079) has the molecular formula C23H29BrFN3O and a molecular weight of 462.41 g/mol. Its IUPAC name is N-(3-bromophenyl)-N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-4-fluoro-2-methylidenebutanamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-4-fluoro-2-methylidenebutanamide
PubChem CID155064079
Molecular FormulaC23H29BrFN3O
Molecular Weight462.41 g/mol
Exact Mass461.15
IUPAC NameN-(3-bromophenyl)-N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-4-fluoro-2-methylidenebutanamide
SMILESC=C(CCF)C(=O)N(CCCCCc1cc(C2CC2)nn1C)c1cccc(Br)c1
InChIInChI=1S/C23H29BrFN3O/c1-17(12-13-25)23(29)28(21-9-6-7-19(24)15-21)14-5-3-4-8-20-16-22(18-10-11-18)26-27(20)2/h6-7,9,15-16,18H,1,3-5,8,10-14H2,2H3
InChIKeyRROPCIMTKXUCMK-UHFFFAOYSA-N
XLogP5.72
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.41
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide
CID 167077786
N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-N-(3-methoxyphenyl)-2-methylidenebutanamide
CID 154683890
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
6-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-N-(4-fluoro-2-methylidenebutanoyl)anilino]hexanoic acid
CID 154683389
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
methyl 6-(3-cyano-N-(4-fluoro-2-methylidenebutanoyl)anilino)hexanoate
CID 166976957
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-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-2-methylidene-N-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pentyl]butanamide
CID 170102721
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-bromophenyl)-N-[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentyl]-4-fluoropent-4-enamide
CID 166977419
N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-N-[3-[4-(difluoromethoxy)phenyl]phenyl]-4-fluoro-2-methylidenebutanamide
CID 166977110
3-cyclopropyl-N-(3-fluorophenyl)-N-(2-hydroxyethyl)-1-methylpyrazole-5-sulfonamide
CID 146141091

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-4-fluoro-2-methylidenebutanamide?
The IUPAC name of N-(3-bromophenyl)-N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-4-fluoro-2-methylidenebutanamide (CID 155064079) is N-(3-bromophenyl)-N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-4-fluoro-2-methylidenebutanamide.
What is the SMILES notation for N-(3-bromophenyl)-N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-4-fluoro-2-methylidenebutanamide?
The canonical SMILES for N-(3-bromophenyl)-N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-4-fluoro-2-methylidenebutanamide is C=C(CCF)C(=O)N(CCCCCc1cc(C2CC2)nn1C)c1cccc(Br)c1.
What is the InChIKey of N-(3-bromophenyl)-N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-4-fluoro-2-methylidenebutanamide?
The InChIKey is RROPCIMTKXUCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrFN3O/c1-17(12-13-25)23(29)28(21-9-6-7-19(24)15-21)14-5-3-4-8-20-16-22(18-10-11-18)26-27(20)2/h6-7,9,15-16,18H,1,3-5,8,10-14H2,2H3.
What are the key properties of N-(3-bromophenyl)-N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-4-fluoro-2-methylidenebutanamide?
N-(3-bromophenyl)-N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-4-fluoro-2-methylidenebutanamide has a molecular weight of 462.41 g/mol, XLogP of 5.72, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-4-fluoro-2-methylidenebutanamide is sourced from PubChem (CID 155064079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).