3-fluoro-N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide

C27H27FN4O4 — CID 42671914

IUPAC3-fluoro-N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(C(=O)N2CCCC2)c1)c1cccc(F)c1
InChIInChI=1S/C27H27FN4O4/c28-20-6-3-5-19(17-20)25(33)29-21-8-9-23(22(18-21)26(34)31-10-1-2-11-31)30-12-14-32(15-13-30)27(35)24-7-4-16-36-24/h3-9,16-18H,1-2,10-15H2,(H,29,33)
InChIKeyUHTMJFYUKJZTNK-UHFFFAOYSA-N
MW490.54 g/mol
LogP3.87
Rot. Bonds5

About 3-fluoro-N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide

3-fluoro-N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide (PubChem CID 42671914) has the molecular formula C27H27FN4O4 and a molecular weight of 490.54 g/mol. Its IUPAC name is 3-fluoro-N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
PubChem CID42671914
Molecular FormulaC27H27FN4O4
Molecular Weight490.54 g/mol
Exact Mass490.20
IUPAC Name3-fluoro-N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(C(=O)N2CCCC2)c1)c1cccc(F)c1
InChIInChI=1S/C27H27FN4O4/c28-20-6-3-5-19(17-20)25(33)29-21-8-9-23(22(18-21)26(34)31-10-1-2-11-31)30-12-14-32(15-13-30)27(35)24-7-4-16-36-24/h3-9,16-18H,1-2,10-15H2,(H,29,33)
InChIKeyUHTMJFYUKJZTNK-UHFFFAOYSA-N
XLogP3.87
TPSA86.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]furan-2-carboxamide
CID 42678536
N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]furan-2-carboxamide
CID 42671906
N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]furan-2-carboxamide
CID 42678369
3-fluoro-N-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 1055003
N-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]furan-2-carboxamide
CID 42678329
3-fluoro-N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 649966
4-[4-[(3-fluorobenzoyl)amino]-2-(pyrrolidine-1-carbonyl)phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42672076
4-[4-[(3-fluorobenzoyl)amino]-2-(pyrrolidine-1-carbonyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42672081
N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-2-methylpropanamide
CID 42671907
3-fluoro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 1059350
N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-fluorobenzamide
CID 17116278
3-fluoro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 42672566

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide?
The IUPAC name of 3-fluoro-N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide (CID 42671914) is 3-fluoro-N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide?
The canonical SMILES for 3-fluoro-N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide is O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(C(=O)N2CCCC2)c1)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide?
The InChIKey is UHTMJFYUKJZTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O4/c28-20-6-3-5-19(17-20)25(33)29-21-8-9-23(22(18-21)26(34)31-10-1-2-11-31)30-12-14-32(15-13-30)27(35)24-7-4-16-36-24/h3-9,16-18H,1-2,10-15H2,(H,29,33).
What are the key properties of 3-fluoro-N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide?
3-fluoro-N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide has a molecular weight of 490.54 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide is sourced from PubChem (CID 42671914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).