N-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide

C28H29FN6O3 — CID 23903176

IUPACN-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1cc(C(=O)N2CCNCC2)ccc1N1CCN(C(=O)c2ccc(F)cc2)CC1)c1cccnc1
InChIInChI=1S/C28H29FN6O3/c29-23-6-3-20(4-7-23)27(37)35-16-14-33(15-17-35)25-8-5-21(28(38)34-12-10-30-11-13-34)18-24(25)32-26(36)22-2-1-9-31-19-22/h1-9,18-19,30H,10-17H2,(H,32,36)
InChIKeyOPFFCAWTJDNAJV-UHFFFAOYSA-N
MW516.58 g/mol
LogP2.48
Rot. Bonds5

About N-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide

N-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide (PubChem CID 23903176) has the molecular formula C28H29FN6O3 and a molecular weight of 516.58 g/mol. Its IUPAC name is N-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
PubChem CID23903176
Molecular FormulaC28H29FN6O3
Molecular Weight516.58 g/mol
Exact Mass516.23
IUPAC NameN-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1cc(C(=O)N2CCNCC2)ccc1N1CCN(C(=O)c2ccc(F)cc2)CC1)c1cccnc1
InChIInChI=1S/C28H29FN6O3/c29-23-6-3-20(4-7-23)27(37)35-16-14-33(15-17-35)25-8-5-21(28(38)34-12-10-30-11-13-34)18-24(25)32-26(36)22-2-1-9-31-19-22/h1-9,18-19,30H,10-17H2,(H,32,36)
InChIKeyOPFFCAWTJDNAJV-UHFFFAOYSA-N
XLogP2.48
TPSA97.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.58
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 23826531
N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 23740446
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-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]phenyl]-3,4-difluorobenzamide
CID 23963893
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide
CID 23819123
N-[2-[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 23884204
N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(1,4-diazepane-1-carbonyl)phenyl]-3-fluorobenzamide
CID 23849519
4-cyano-N-[5-(piperazine-1-carbonyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 23768522
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]phenyl]pyridine-3-carboxamide
CID 23731943
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
4-cyano-N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23967350

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide (CID 23903176) is N-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide is O=C(Nc1cc(C(=O)N2CCNCC2)ccc1N1CCN(C(=O)c2ccc(F)cc2)CC1)c1cccnc1.
What is the InChIKey of N-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide?
The InChIKey is OPFFCAWTJDNAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O3/c29-23-6-3-20(4-7-23)27(37)35-16-14-33(15-17-35)25-8-5-21(28(38)34-12-10-30-11-13-34)18-24(25)32-26(36)22-2-1-9-31-19-22/h1-9,18-19,30H,10-17H2,(H,32,36).
What are the key properties of N-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide?
N-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide has a molecular weight of 516.58 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 23903176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).