4-[[4-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]-N-[[4-(methanesulfonamido)phenyl]methyl]benzamide

C32H39F2N5O4S — CID 67038552

IUPAC4-[[4-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]-N-[[4-(methanesulfonamido)phenyl]methyl]benzamide
SMILESCCCCN(C(=O)Nc1ccc(F)cc1F)C1CCN(Cc2ccc(C(=O)NCc3ccc(NS(C)(=O)=O)cc3)cc2)CC1
InChIInChI=1S/C32H39F2N5O4S/c1-3-4-17-39(32(41)36-30-14-11-26(33)20-29(30)34)28-15-18-38(19-16-28)22-24-5-9-25(10-6-24)31(40)35-21-23-7-12-27(13-8-23)37-44(2,42)43/h5-14,20,28,37H,3-4,15-19,21-22H2,1-2H3,(H,35,40)(H,36,41)
InChIKeyVWZQAEVKGBUADC-UHFFFAOYSA-N
MW627.76 g/mol
LogP5.56
Rot. Bonds12

About 4-[[4-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]-N-[[4-(methanesulfonamido)phenyl]methyl]benzamide

4-[[4-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]-N-[[4-(methanesulfonamido)phenyl]methyl]benzamide (PubChem CID 67038552) has the molecular formula C32H39F2N5O4S and a molecular weight of 627.76 g/mol. Its IUPAC name is 4-[[4-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]-N-[[4-(methanesulfonamido)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-[[4-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]-N-[[4-(methanesulfonamido)phenyl]methyl]benzamide
PubChem CID67038552
Molecular FormulaC32H39F2N5O4S
Molecular Weight627.76 g/mol
Exact Mass627.27
IUPAC Name4-[[4-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]-N-[[4-(methanesulfonamido)phenyl]methyl]benzamide
SMILESCCCCN(C(=O)Nc1ccc(F)cc1F)C1CCN(Cc2ccc(C(=O)NCc3ccc(NS(C)(=O)=O)cc3)cc2)CC1
InChIInChI=1S/C32H39F2N5O4S/c1-3-4-17-39(32(41)36-30-14-11-26(33)20-29(30)34)28-15-18-38(19-16-28)22-24-5-9-25(10-6-24)31(40)35-21-23-7-12-27(13-8-23)37-44(2,42)43/h5-14,20,28,37H,3-4,15-19,21-22H2,1-2H3,(H,35,40)(H,36,41)
InChIKeyVWZQAEVKGBUADC-UHFFFAOYSA-N
XLogP5.56
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.76
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]-N-[[4-(methanesulfonamido)phenyl]methyl]benzamide?
The IUPAC name of 4-[[4-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]-N-[[4-(methanesulfonamido)phenyl]methyl]benzamide (CID 67038552) is 4-[[4-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]-N-[[4-(methanesulfonamido)phenyl]methyl]benzamide.
What is the SMILES notation for 4-[[4-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]-N-[[4-(methanesulfonamido)phenyl]methyl]benzamide?
The canonical SMILES for 4-[[4-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]-N-[[4-(methanesulfonamido)phenyl]methyl]benzamide is CCCCN(C(=O)Nc1ccc(F)cc1F)C1CCN(Cc2ccc(C(=O)NCc3ccc(NS(C)(=O)=O)cc3)cc2)CC1.
What is the InChIKey of 4-[[4-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]-N-[[4-(methanesulfonamido)phenyl]methyl]benzamide?
The InChIKey is VWZQAEVKGBUADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F2N5O4S/c1-3-4-17-39(32(41)36-30-14-11-26(33)20-29(30)34)28-15-18-38(19-16-28)22-24-5-9-25(10-6-24)31(40)35-21-23-7-12-27(13-8-23)37-44(2,42)43/h5-14,20,28,37H,3-4,15-19,21-22H2,1-2H3,(H,35,40)(H,36,41).
What are the key properties of 4-[[4-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]-N-[[4-(methanesulfonamido)phenyl]methyl]benzamide?
4-[[4-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]-N-[[4-(methanesulfonamido)phenyl]methyl]benzamide has a molecular weight of 627.76 g/mol, XLogP of 5.56, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]-N-[[4-(methanesulfonamido)phenyl]methyl]benzamide is sourced from PubChem (CID 67038552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).