4-fluoro-N-[[1-[(6-methyl-2-pyridinyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide

C29H31F4N3O — CID 42864145

IUPAC4-fluoro-N-[[1-[(6-methyl-2-pyridinyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
SMILESCc1cccc(CN2CC(CN(C(=O)c3ccc(F)cc3)C(C)C)C(c3cccc(C(F)(F)F)c3)C2)n1
InChIInChI=1S/C29H31F4N3O/c1-19(2)36(28(37)21-10-12-25(30)13-11-21)16-23-15-35(17-26-9-4-6-20(3)34-26)18-27(23)22-7-5-8-24(14-22)29(31,32)33/h4-14,19,23,27H,15-18H2,1-3H3
InChIKeyGYFOZYIZOURPGU-UHFFFAOYSA-N
MW513.58 g/mol
LogP6.31
Rot. Bonds7

About 4-fluoro-N-[[1-[(6-methyl-2-pyridinyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide

4-fluoro-N-[[1-[(6-methyl-2-pyridinyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (PubChem CID 42864145) has the molecular formula C29H31F4N3O and a molecular weight of 513.58 g/mol. Its IUPAC name is 4-fluoro-N-[[1-[(6-methyl-2-pyridinyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-[[1-[(6-methyl-2-pyridinyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
PubChem CID42864145
Molecular FormulaC29H31F4N3O
Molecular Weight513.58 g/mol
Exact Mass513.24
IUPAC Name4-fluoro-N-[[1-[(6-methyl-2-pyridinyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
SMILESCc1cccc(CN2CC(CN(C(=O)c3ccc(F)cc3)C(C)C)C(c3cccc(C(F)(F)F)c3)C2)n1
InChIInChI=1S/C29H31F4N3O/c1-19(2)36(28(37)21-10-12-25(30)13-11-21)16-23-15-35(17-26-9-4-6-20(3)34-26)18-27(23)22-7-5-8-24(14-22)29(31,32)33/h4-14,19,23,27H,15-18H2,1-3H3
InChIKeyGYFOZYIZOURPGU-UHFFFAOYSA-N
XLogP6.31
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.58
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[1-[(6-methyl-2-pyridinyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
The IUPAC name of 4-fluoro-N-[[1-[(6-methyl-2-pyridinyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (CID 42864145) is 4-fluoro-N-[[1-[(6-methyl-2-pyridinyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-fluoro-N-[[1-[(6-methyl-2-pyridinyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-fluoro-N-[[1-[(6-methyl-2-pyridinyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide is Cc1cccc(CN2CC(CN(C(=O)c3ccc(F)cc3)C(C)C)C(c3cccc(C(F)(F)F)c3)C2)n1.
What is the InChIKey of 4-fluoro-N-[[1-[(6-methyl-2-pyridinyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
The InChIKey is GYFOZYIZOURPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4N3O/c1-19(2)36(28(37)21-10-12-25(30)13-11-21)16-23-15-35(17-26-9-4-6-20(3)34-26)18-27(23)22-7-5-8-24(14-22)29(31,32)33/h4-14,19,23,27H,15-18H2,1-3H3.
What are the key properties of 4-fluoro-N-[[1-[(6-methyl-2-pyridinyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
4-fluoro-N-[[1-[(6-methyl-2-pyridinyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 513.58 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[1-[(6-methyl-2-pyridinyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 42864145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).