N-butyl-1-(3,3-dimethylbutanoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C22H31F3N2O2 — CID 42825952

IUPACN-butyl-1-(3,3-dimethylbutanoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCCCCNC(=O)C1CN(C(=O)CC(C)(C)C)CC1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H31F3N2O2/c1-5-6-10-26-20(29)18-14-27(19(28)12-21(2,3)4)13-17(18)15-8-7-9-16(11-15)22(23,24)25/h7-9,11,17-18H,5-6,10,12-14H2,1-4H3,(H,26,29)
InChIKeyXFMOSTVDXBBYKZ-UHFFFAOYSA-N
MW412.50 g/mol
LogP4.60
Rot. Bonds6

About N-butyl-1-(3,3-dimethylbutanoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

N-butyl-1-(3,3-dimethylbutanoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 42825952) has the molecular formula C22H31F3N2O2 and a molecular weight of 412.50 g/mol. Its IUPAC name is N-butyl-1-(3,3-dimethylbutanoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-1-(3,3-dimethylbutanoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID42825952
Molecular FormulaC22H31F3N2O2
Molecular Weight412.50 g/mol
Exact Mass412.23
IUPAC NameN-butyl-1-(3,3-dimethylbutanoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCCCCNC(=O)C1CN(C(=O)CC(C)(C)C)CC1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H31F3N2O2/c1-5-6-10-26-20(29)18-14-27(19(28)12-21(2,3)4)13-17(18)15-8-7-9-16(11-15)22(23,24)25/h7-9,11,17-18H,5-6,10,12-14H2,1-4H3,(H,26,29)
InChIKeyXFMOSTVDXBBYKZ-UHFFFAOYSA-N
XLogP4.60
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-1-(cyclopropanecarbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680394
N-(3-methylbutyl)-1-propanoyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680382
(3R,4S)-1-(3-methylbutanoyl)-N-(3-methylbutyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93149141
(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenyl-N-propylpyrrolidine-3-carboxamide
CID 97478867
(3S,4R)-N-(3-methylbutyl)-1-(2-methylpropanoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93149126
N-butyl-4-(3-fluorophenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
CID 42829611
1-(cyclopropanecarbonyl)-N-(3-methylbutyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680384
(3R,4S)-1-(cyclopropanecarbonyl)-N-(3-methylbutyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93149155
(3S,4S)-N-benzyl-1-(3-methylbutanoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 97478935
3-N-butyl-1-N-ethyl-4-(3-fluorophenyl)pyrrolidine-1,3-dicarboxamide
CID 71956269
1-(2-fluorobenzoyl)-N-(3-methoxypropyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 71956432
(3S,4S)-4-(3-fluorophenyl)-1-propanoyl-N-propylpyrrolidine-3-carboxamide
CID 97479191

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-(3,3-dimethylbutanoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-butyl-1-(3,3-dimethylbutanoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 42825952) is N-butyl-1-(3,3-dimethylbutanoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-butyl-1-(3,3-dimethylbutanoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-butyl-1-(3,3-dimethylbutanoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is CCCCNC(=O)C1CN(C(=O)CC(C)(C)C)CC1c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-butyl-1-(3,3-dimethylbutanoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is XFMOSTVDXBBYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N2O2/c1-5-6-10-26-20(29)18-14-27(19(28)12-21(2,3)4)13-17(18)15-8-7-9-16(11-15)22(23,24)25/h7-9,11,17-18H,5-6,10,12-14H2,1-4H3,(H,26,29).
What are the key properties of N-butyl-1-(3,3-dimethylbutanoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
N-butyl-1-(3,3-dimethylbutanoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 412.50 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-(3,3-dimethylbutanoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 42825952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).