4-fluoro-N-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide

C26H28FN3O — CID 44524357

IUPAC4-fluoro-N-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide
SMILESCN1CCCN(Cc2ccc(-c3cccc(NC(=O)c4ccc(F)cc4)c3)cc2)CC1
InChIInChI=1S/C26H28FN3O/c1-29-14-3-15-30(17-16-29)19-20-6-8-21(9-7-20)23-4-2-5-25(18-23)28-26(31)22-10-12-24(27)13-11-22/h2,4-13,18H,3,14-17,19H2,1H3,(H,28,31)
InChIKeyFRRQJDTXBNHSFU-UHFFFAOYSA-N
MW417.53 g/mol
LogP4.88
Rot. Bonds5

About 4-fluoro-N-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide

4-fluoro-N-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide (PubChem CID 44524357) has the molecular formula C26H28FN3O and a molecular weight of 417.53 g/mol. Its IUPAC name is 4-fluoro-N-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide
PubChem CID44524357
Molecular FormulaC26H28FN3O
Molecular Weight417.53 g/mol
Exact Mass417.22
IUPAC Name4-fluoro-N-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide
SMILESCN1CCCN(Cc2ccc(-c3cccc(NC(=O)c4ccc(F)cc4)c3)cc2)CC1
InChIInChI=1S/C26H28FN3O/c1-29-14-3-15-30(17-16-29)19-20-6-8-21(9-7-20)23-4-2-5-25(18-23)28-26(31)22-10-12-24(27)13-11-22/h2,4-13,18H,3,14-17,19H2,1H3,(H,28,31)
InChIKeyFRRQJDTXBNHSFU-UHFFFAOYSA-N
XLogP4.88
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44524370
4-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide
CID 44524261
N-(3-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)benzamide
CID 19062870
N-(4-tert-butylphenyl)-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide
CID 44530075
N-(2-hydroxy-5-phenylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 59627322
methyl 4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzoate
CID 86300470
3,4-dichloro-N-[3-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44536762
tert-butyl 4-[[3-[(4-fluorobenzoyl)amino]phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 177335680
4-[3-[(4-fluorobenzoyl)amino]phenyl]-N-hydroxybenzamide
CID 10308934
(4-fluorophenyl)-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 24724574
N-[3-[[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-4-phenylbenzamide
CID 44527529
N-(3-fluorophenyl)-4-(morpholin-4-ylmethyl)benzamide
CID 674229

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide?
The IUPAC name of 4-fluoro-N-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide (CID 44524357) is 4-fluoro-N-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide?
The canonical SMILES for 4-fluoro-N-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide is CN1CCCN(Cc2ccc(-c3cccc(NC(=O)c4ccc(F)cc4)c3)cc2)CC1.
What is the InChIKey of 4-fluoro-N-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide?
The InChIKey is FRRQJDTXBNHSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O/c1-29-14-3-15-30(17-16-29)19-20-6-8-21(9-7-20)23-4-2-5-25(18-23)28-26(31)22-10-12-24(27)13-11-22/h2,4-13,18H,3,14-17,19H2,1H3,(H,28,31).
What are the key properties of 4-fluoro-N-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide?
4-fluoro-N-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide has a molecular weight of 417.53 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide is sourced from PubChem (CID 44524357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).