N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C24H27F3N4O2 — CID 55749894

IUPACN-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc(N2CCCCCC2)nc1)C1CC(=O)N(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C24H27F3N4O2/c25-24(26,27)19-6-5-7-20(13-19)31-16-18(12-22(31)32)23(33)29-15-17-8-9-21(28-14-17)30-10-3-1-2-4-11-30/h5-9,13-14,18H,1-4,10-12,15-16H2,(H,29,33)
InChIKeyAQJICVBZLBXKCK-UHFFFAOYSA-N
MW460.50 g/mol
LogP4.15
Rot. Bonds5

About N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 55749894) has the molecular formula C24H27F3N4O2 and a molecular weight of 460.50 g/mol. Its IUPAC name is N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID55749894
Molecular FormulaC24H27F3N4O2
Molecular Weight460.50 g/mol
Exact Mass460.21
IUPAC NameN-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc(N2CCCCCC2)nc1)C1CC(=O)N(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C24H27F3N4O2/c25-24(26,27)19-6-5-7-20(13-19)31-16-18(12-22(31)32)23(33)29-15-17-8-9-21(28-14-17)30-10-3-1-2-4-11-30/h5-9,13-14,18H,1-4,10-12,15-16H2,(H,29,33)
InChIKeyAQJICVBZLBXKCK-UHFFFAOYSA-N
XLogP4.15
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chlorophenyl)methyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113188634
N-[(4-ethoxy-3-methoxyphenyl)methyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 55660487
N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42961808
N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46487067
5-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 55652394
(3R)-1-(3-chlorophenyl)-5-oxo-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]pyrrolidine-3-carboxamide
CID 25345668
N-[3-[[[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]amino]methyl]phenyl]pyridine-4-carboxamide
CID 55904734
N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55800985
N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113188623
5-oxo-N-(pyridin-3-ylmethyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113188698
1-(4-methoxyphenyl)-5-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 46109930
5-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 46789600

Frequently Asked Questions

What is the IUPAC name of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 55749894) is N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is O=C(NCc1ccc(N2CCCCCC2)nc1)C1CC(=O)N(c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is AQJICVBZLBXKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O2/c25-24(26,27)19-6-5-7-20(13-19)31-16-18(12-22(31)32)23(33)29-15-17-8-9-21(28-14-17)30-10-3-1-2-4-11-30/h5-9,13-14,18H,1-4,10-12,15-16H2,(H,29,33).
What are the key properties of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 460.50 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 55749894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).