N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide

C30H31F2N5O3 — CID 23819123

IUPACN-[5-(1,4-diazepane-1-carbonyl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide
SMILESO=C(Nc1cc(C(=O)N2CCCNCC2)ccc1N1CCN(C(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C30H31F2N5O3/c31-24-7-2-21(3-8-24)28(38)34-26-20-23(30(40)36-14-1-12-33-13-15-36)6-11-27(26)35-16-18-37(19-17-35)29(39)22-4-9-25(32)10-5-22/h2-11,20,33H,1,12-19H2,(H,34,38)
InChIKeyPHYNXMBOAUWEDO-UHFFFAOYSA-N
MW547.61 g/mol
LogP3.62
Rot. Bonds5

About N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide

N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide (PubChem CID 23819123) has the molecular formula C30H31F2N5O3 and a molecular weight of 547.61 g/mol. Its IUPAC name is N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[5-(1,4-diazepane-1-carbonyl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide
PubChem CID23819123
Molecular FormulaC30H31F2N5O3
Molecular Weight547.61 g/mol
Exact Mass547.24
IUPAC NameN-[5-(1,4-diazepane-1-carbonyl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide
SMILESO=C(Nc1cc(C(=O)N2CCCNCC2)ccc1N1CCN(C(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C30H31F2N5O3/c31-24-7-2-21(3-8-24)28(38)34-26-20-23(30(40)36-14-1-12-33-13-15-36)6-11-27(26)35-16-18-37(19-17-35)29(39)22-4-9-25(32)10-5-22/h2-11,20,33H,1,12-19H2,(H,34,38)
InChIKeyPHYNXMBOAUWEDO-UHFFFAOYSA-N
XLogP3.62
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.61
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-4-fluorobenzamide
CID 23768913
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-4-fluorobenzamide
CID 23877457
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]phenyl]-4-fluorobenzamide
CID 23878220
N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(1,4-diazepane-1-carbonyl)phenyl]-3-fluorobenzamide
CID 23849519
4-tert-butyl-N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23882847
N-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 23826531
4-cyano-N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23933856
N-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 23903176
4-cyano-N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23967350
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 23910157
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]-3-fluorobenzamide
CID 23961676
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 23966557

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide?
The IUPAC name of N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide (CID 23819123) is N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide?
The canonical SMILES for N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide is O=C(Nc1cc(C(=O)N2CCCNCC2)ccc1N1CCN(C(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1.
What is the InChIKey of N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide?
The InChIKey is PHYNXMBOAUWEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N5O3/c31-24-7-2-21(3-8-24)28(38)34-26-20-23(30(40)36-14-1-12-33-13-15-36)6-11-27(26)35-16-18-37(19-17-35)29(39)22-4-9-25(32)10-5-22/h2-11,20,33H,1,12-19H2,(H,34,38).
What are the key properties of N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide?
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide has a molecular weight of 547.61 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide is sourced from PubChem (CID 23819123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).