4-[4-[(3-fluorobenzoyl)amino]-2-(pyrrolidine-1-carbonyl)phenyl]-N-propan-2-ylpiperazine-1-carboxamide

C26H32FN5O3 — CID 42672076

IUPAC4-[4-[(3-fluorobenzoyl)amino]-2-(pyrrolidine-1-carbonyl)phenyl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)NC(=O)N1CCN(c2ccc(NC(=O)c3cccc(F)c3)cc2C(=O)N2CCCC2)CC1
InChIInChI=1S/C26H32FN5O3/c1-18(2)28-26(35)32-14-12-30(13-15-32)23-9-8-21(17-22(23)25(34)31-10-3-4-11-31)29-24(33)19-6-5-7-20(27)16-19/h5-9,16-18H,3-4,10-15H2,1-2H3,(H,28,35)(H,29,33)
InChIKeyPUOSVUZFUPCXOU-UHFFFAOYSA-N
MW481.57 g/mol
LogP3.55
Rot. Bonds5

About 4-[4-[(3-fluorobenzoyl)amino]-2-(pyrrolidine-1-carbonyl)phenyl]-N-propan-2-ylpiperazine-1-carboxamide

4-[4-[(3-fluorobenzoyl)amino]-2-(pyrrolidine-1-carbonyl)phenyl]-N-propan-2-ylpiperazine-1-carboxamide (PubChem CID 42672076) has the molecular formula C26H32FN5O3 and a molecular weight of 481.57 g/mol. Its IUPAC name is 4-[4-[(3-fluorobenzoyl)amino]-2-(pyrrolidine-1-carbonyl)phenyl]-N-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[(3-fluorobenzoyl)amino]-2-(pyrrolidine-1-carbonyl)phenyl]-N-propan-2-ylpiperazine-1-carboxamide
PubChem CID42672076
Molecular FormulaC26H32FN5O3
Molecular Weight481.57 g/mol
Exact Mass481.25
IUPAC Name4-[4-[(3-fluorobenzoyl)amino]-2-(pyrrolidine-1-carbonyl)phenyl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)NC(=O)N1CCN(c2ccc(NC(=O)c3cccc(F)c3)cc2C(=O)N2CCCC2)CC1
InChIInChI=1S/C26H32FN5O3/c1-18(2)28-26(35)32-14-12-30(13-15-32)23-9-8-21(17-22(23)25(34)31-10-3-4-11-31)29-24(33)19-6-5-7-20(27)16-19/h5-9,16-18H,3-4,10-15H2,1-2H3,(H,28,35)(H,29,33)
InChIKeyPUOSVUZFUPCXOU-UHFFFAOYSA-N
XLogP3.55
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-N-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 1055003
4-[4-[(3-fluorobenzoyl)amino]-2-(pyrrolidine-1-carbonyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42672081
3-fluoro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 1059350
3-fluoro-N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 42671914
3-fluoro-N-[4-[4-(2-phenylbutanoyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 42671961
4-[4-benzamido-2-(morpholine-4-carbonyl)phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42678788
3-fluoro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 42672566
N-[4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]furan-2-carboxamide
CID 42678536
4-[4-(1,3-benzodioxole-5-carbonylamino)-2-(morpholine-4-carbonyl)phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42678791
4-fluoro-N-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 1054983
3-methoxy-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide
CID 42678385
4-[4-benzamido-2-(piperidine-1-carbonyl)phenyl]-N-tert-butyl-1,4-diazepane-1-carboxamide
CID 42678938

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-fluorobenzoyl)amino]-2-(pyrrolidine-1-carbonyl)phenyl]-N-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[4-[(3-fluorobenzoyl)amino]-2-(pyrrolidine-1-carbonyl)phenyl]-N-propan-2-ylpiperazine-1-carboxamide (CID 42672076) is 4-[4-[(3-fluorobenzoyl)amino]-2-(pyrrolidine-1-carbonyl)phenyl]-N-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[(3-fluorobenzoyl)amino]-2-(pyrrolidine-1-carbonyl)phenyl]-N-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[4-[(3-fluorobenzoyl)amino]-2-(pyrrolidine-1-carbonyl)phenyl]-N-propan-2-ylpiperazine-1-carboxamide is CC(C)NC(=O)N1CCN(c2ccc(NC(=O)c3cccc(F)c3)cc2C(=O)N2CCCC2)CC1.
What is the InChIKey of 4-[4-[(3-fluorobenzoyl)amino]-2-(pyrrolidine-1-carbonyl)phenyl]-N-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is PUOSVUZFUPCXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O3/c1-18(2)28-26(35)32-14-12-30(13-15-32)23-9-8-21(17-22(23)25(34)31-10-3-4-11-31)29-24(33)19-6-5-7-20(27)16-19/h5-9,16-18H,3-4,10-15H2,1-2H3,(H,28,35)(H,29,33).
What are the key properties of 4-[4-[(3-fluorobenzoyl)amino]-2-(pyrrolidine-1-carbonyl)phenyl]-N-propan-2-ylpiperazine-1-carboxamide?
4-[4-[(3-fluorobenzoyl)amino]-2-(pyrrolidine-1-carbonyl)phenyl]-N-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 481.57 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-fluorobenzoyl)amino]-2-(pyrrolidine-1-carbonyl)phenyl]-N-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 42672076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).