3-[(2,5-difluorophenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide

C26H26F2N4O3 — CID 46348849

IUPAC3-[(2,5-difluorophenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide
SMILESCOc1ccccc1CNC(=O)c1ccc(N2CCCC2)c(NC(=O)Nc2cc(F)ccc2F)c1
InChIInChI=1S/C26H26F2N4O3/c1-35-24-7-3-2-6-18(24)16-29-25(33)17-8-11-23(32-12-4-5-13-32)22(14-17)31-26(34)30-21-15-19(27)9-10-20(21)28/h2-3,6-11,14-15H,4-5,12-13,16H2,1H3,(H,29,33)(H2,30,31,34)
InChIKeyCXILVQIMSKUNOK-UHFFFAOYSA-N
MW480.52 g/mol
LogP5.15
Rot. Bonds7

About 3-[(2,5-difluorophenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide

3-[(2,5-difluorophenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide (PubChem CID 46348849) has the molecular formula C26H26F2N4O3 and a molecular weight of 480.52 g/mol. Its IUPAC name is 3-[(2,5-difluorophenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name3-[(2,5-difluorophenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide
PubChem CID46348849
Molecular FormulaC26H26F2N4O3
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC Name3-[(2,5-difluorophenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide
SMILESCOc1ccccc1CNC(=O)c1ccc(N2CCCC2)c(NC(=O)Nc2cc(F)ccc2F)c1
InChIInChI=1S/C26H26F2N4O3/c1-35-24-7-3-2-6-18(24)16-29-25(33)17-8-11-23(32-12-4-5-13-32)22(14-17)31-26(34)30-21-15-19(27)9-10-20(21)28/h2-3,6-11,14-15H,4-5,12-13,16H2,1H3,(H,29,33)(H2,30,31,34)
InChIKeyCXILVQIMSKUNOK-UHFFFAOYSA-N
XLogP5.15
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-difluorophenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of 3-[(2,5-difluorophenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide (CID 46348849) is 3-[(2,5-difluorophenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 3-[(2,5-difluorophenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 3-[(2,5-difluorophenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide is COc1ccccc1CNC(=O)c1ccc(N2CCCC2)c(NC(=O)Nc2cc(F)ccc2F)c1.
What is the InChIKey of 3-[(2,5-difluorophenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide?
The InChIKey is CXILVQIMSKUNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O3/c1-35-24-7-3-2-6-18(24)16-29-25(33)17-8-11-23(32-12-4-5-13-32)22(14-17)31-26(34)30-21-15-19(27)9-10-20(21)28/h2-3,6-11,14-15H,4-5,12-13,16H2,1H3,(H,29,33)(H2,30,31,34).
What are the key properties of 3-[(2,5-difluorophenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide?
3-[(2,5-difluorophenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide has a molecular weight of 480.52 g/mol, XLogP of 5.15, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-difluorophenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 46348849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).