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

C28H31F2N3O — CID 42864074

IUPAC4-fluoro-N-[[4-(4-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
SMILESCc1cccc(CN2CC(CN(C(=O)c3ccc(F)cc3)C(C)C)C(c3ccc(F)cc3)C2)n1
InChIInChI=1S/C28H31F2N3O/c1-19(2)33(28(34)22-9-13-25(30)14-10-22)16-23-15-32(17-26-6-4-5-20(3)31-26)18-27(23)21-7-11-24(29)12-8-21/h4-14,19,23,27H,15-18H2,1-3H3
InChIKeyUYBYFMOTLMVCGC-UHFFFAOYSA-N
MW463.57 g/mol
LogP5.43
Rot. Bonds7

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

4-fluoro-N-[[4-(4-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (PubChem CID 42864074) has the molecular formula C28H31F2N3O and a molecular weight of 463.57 g/mol. Its IUPAC name is 4-fluoro-N-[[4-(4-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-[[4-(4-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
PubChem CID42864074
Molecular FormulaC28H31F2N3O
Molecular Weight463.57 g/mol
Exact Mass463.24
IUPAC Name4-fluoro-N-[[4-(4-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
SMILESCc1cccc(CN2CC(CN(C(=O)c3ccc(F)cc3)C(C)C)C(c3ccc(F)cc3)C2)n1
InChIInChI=1S/C28H31F2N3O/c1-19(2)33(28(34)22-9-13-25(30)14-10-22)16-23-15-32(17-26-6-4-5-20(3)31-26)18-27(23)21-7-11-24(29)12-8-21/h4-14,19,23,27H,15-18H2,1-3H3
InChIKeyUYBYFMOTLMVCGC-UHFFFAOYSA-N
XLogP5.43
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.57
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[4-(4-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
The IUPAC name of 4-fluoro-N-[[4-(4-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (CID 42864074) is 4-fluoro-N-[[4-(4-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-fluoro-N-[[4-(4-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-fluoro-N-[[4-(4-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide is Cc1cccc(CN2CC(CN(C(=O)c3ccc(F)cc3)C(C)C)C(c3ccc(F)cc3)C2)n1.
What is the InChIKey of 4-fluoro-N-[[4-(4-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
The InChIKey is UYBYFMOTLMVCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N3O/c1-19(2)33(28(34)22-9-13-25(30)14-10-22)16-23-15-32(17-26-6-4-5-20(3)31-26)18-27(23)21-7-11-24(29)12-8-21/h4-14,19,23,27H,15-18H2,1-3H3.
What are the key properties of 4-fluoro-N-[[4-(4-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
4-fluoro-N-[[4-(4-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 463.57 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[4-(4-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 42864074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).