N-[5-[3-(benzylamino)butyl]-2-pyridinyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide

C29H34F2N4O2 — CID 11295144

IUPACN-[5-[3-(benzylamino)butyl]-2-pyridinyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
SMILESCCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ccc(CCC(C)NCc2ccccc2)cn1
InChIInChI=1S/C29H34F2N4O2/c1-3-7-26(34-28(36)16-23-14-24(30)17-25(31)15-23)29(37)35-27-13-12-22(19-33-27)11-10-20(2)32-18-21-8-5-4-6-9-21/h4-6,8-9,12-15,17,19-20,26,32H,3,7,10-11,16,18H2,1-2H3,(H,34,36)(H,33,35,37)
InChIKeyWJUFLEXALCDCBQ-UHFFFAOYSA-N
MW508.61 g/mol
LogP4.94
Rot. Bonds13

About N-[5-[3-(benzylamino)butyl]-2-pyridinyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide

N-[5-[3-(benzylamino)butyl]-2-pyridinyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide (PubChem CID 11295144) has the molecular formula C29H34F2N4O2 and a molecular weight of 508.61 g/mol. Its IUPAC name is N-[5-[3-(benzylamino)butyl]-2-pyridinyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide.

Molecular Properties

Compound NameN-[5-[3-(benzylamino)butyl]-2-pyridinyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
PubChem CID11295144
Molecular FormulaC29H34F2N4O2
Molecular Weight508.61 g/mol
Exact Mass508.26
IUPAC NameN-[5-[3-(benzylamino)butyl]-2-pyridinyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
SMILESCCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ccc(CCC(C)NCc2ccccc2)cn1
InChIInChI=1S/C29H34F2N4O2/c1-3-7-26(34-28(36)16-23-14-24(30)17-25(31)15-23)29(37)35-27-13-12-22(19-33-27)11-10-20(2)32-18-21-8-5-4-6-9-21/h4-6,8-9,12-15,17,19-20,26,32H,3,7,10-11,16,18H2,1-2H3,(H,34,36)(H,33,35,37)
InChIKeyWJUFLEXALCDCBQ-UHFFFAOYSA-N
XLogP4.94
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.61
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(benzylamino)butyl]-2-pyridinyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide?
The IUPAC name of N-[5-[3-(benzylamino)butyl]-2-pyridinyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide (CID 11295144) is N-[5-[3-(benzylamino)butyl]-2-pyridinyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide.
What is the SMILES notation for N-[5-[3-(benzylamino)butyl]-2-pyridinyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide?
The canonical SMILES for N-[5-[3-(benzylamino)butyl]-2-pyridinyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide is CCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ccc(CCC(C)NCc2ccccc2)cn1.
What is the InChIKey of N-[5-[3-(benzylamino)butyl]-2-pyridinyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide?
The InChIKey is WJUFLEXALCDCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N4O2/c1-3-7-26(34-28(36)16-23-14-24(30)17-25(31)15-23)29(37)35-27-13-12-22(19-33-27)11-10-20(2)32-18-21-8-5-4-6-9-21/h4-6,8-9,12-15,17,19-20,26,32H,3,7,10-11,16,18H2,1-2H3,(H,34,36)(H,33,35,37).
What are the key properties of N-[5-[3-(benzylamino)butyl]-2-pyridinyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide?
N-[5-[3-(benzylamino)butyl]-2-pyridinyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide has a molecular weight of 508.61 g/mol, XLogP of 4.94, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(benzylamino)butyl]-2-pyridinyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide is sourced from PubChem (CID 11295144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).