N-(4-hydroxybutyl)-1-[3-[3-methyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxamide

C24H26F3N3O2 — CID 118325422

IUPACN-(4-hydroxybutyl)-1-[3-[3-methyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxamide
SMILESCc1cn(-c2cccc(N3CC(C(=O)NCCCCO)C3)c2)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C24H26F3N3O2/c1-16-13-30(22-8-7-18(11-21(16)22)24(25,26)27)20-6-4-5-19(12-20)29-14-17(15-29)23(32)28-9-2-3-10-31/h4-8,11-13,17,31H,2-3,9-10,14-15H2,1H3,(H,28,32)
InChIKeyMMXXOIDRGWPROU-UHFFFAOYSA-N
MW445.49 g/mol
LogP4.28
Rot. Bonds7

About N-(4-hydroxybutyl)-1-[3-[3-methyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxamide

N-(4-hydroxybutyl)-1-[3-[3-methyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxamide (PubChem CID 118325422) has the molecular formula C24H26F3N3O2 and a molecular weight of 445.49 g/mol. Its IUPAC name is N-(4-hydroxybutyl)-1-[3-[3-methyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxybutyl)-1-[3-[3-methyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxamide
PubChem CID118325422
Molecular FormulaC24H26F3N3O2
Molecular Weight445.49 g/mol
Exact Mass445.20
IUPAC NameN-(4-hydroxybutyl)-1-[3-[3-methyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxamide
SMILESCc1cn(-c2cccc(N3CC(C(=O)NCCCCO)C3)c2)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C24H26F3N3O2/c1-16-13-30(22-8-7-18(11-21(16)22)24(25,26)27)20-6-4-5-19(12-20)29-14-17(15-29)23(32)28-9-2-3-10-31/h4-8,11-13,17,31H,2-3,9-10,14-15H2,1H3,(H,28,32)
InChIKeyMMXXOIDRGWPROU-UHFFFAOYSA-N
XLogP4.28
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxypropyl)-1-[3-[3-methyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxamide
CID 118325276
N-(cyclopropylmethyl)-1-[3-[3-methyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxamide
CID 118325083
N,N-dimethyl-1-[3-[3-methyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxamide
CID 118325013
1-[3-[5-(1,1-difluoroethyl)-3-methylindol-1-yl]phenyl]-N-(oxetan-3-yl)azetidine-3-carboxamide
CID 123356152
1-[3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid
CID 118331390
1-[3-[3-ethylsulfonyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid
CID 118325024
1-[1-[3-[3-(2-methylpropyl)-5-(trifluoromethyl)indol-1-yl]phenyl]azetidin-3-yl]ethanone
CID 123677531
1-[3-[3-(cyclobutylmethyl)-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid
CID 118325327
1-[3-[3-(oxan-4-ylmethyl)-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid
CID 118325085
N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclopropanecarboxamide
CID 51114169
methyl 1-[3-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]azetidine-3-carboxylate
CID 126645049
1-(3-bromo-5-methylphenyl)-3-methyl-5-(trifluoromethyl)indole
CID 126645022

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxybutyl)-1-[3-[3-methyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxamide?
The IUPAC name of N-(4-hydroxybutyl)-1-[3-[3-methyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxamide (CID 118325422) is N-(4-hydroxybutyl)-1-[3-[3-methyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxamide.
What is the SMILES notation for N-(4-hydroxybutyl)-1-[3-[3-methyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxamide?
The canonical SMILES for N-(4-hydroxybutyl)-1-[3-[3-methyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxamide is Cc1cn(-c2cccc(N3CC(C(=O)NCCCCO)C3)c2)c2ccc(C(F)(F)F)cc12.
What is the InChIKey of N-(4-hydroxybutyl)-1-[3-[3-methyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxamide?
The InChIKey is MMXXOIDRGWPROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O2/c1-16-13-30(22-8-7-18(11-21(16)22)24(25,26)27)20-6-4-5-19(12-20)29-14-17(15-29)23(32)28-9-2-3-10-31/h4-8,11-13,17,31H,2-3,9-10,14-15H2,1H3,(H,28,32).
What are the key properties of N-(4-hydroxybutyl)-1-[3-[3-methyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxamide?
N-(4-hydroxybutyl)-1-[3-[3-methyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxamide has a molecular weight of 445.49 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxybutyl)-1-[3-[3-methyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxamide is sourced from PubChem (CID 118325422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).