2-fluoro-N-[4-[4-[(1-phenylcyclopropyl)amino]piperidin-1-yl]phenyl]benzamide

C27H28FN3O — CID 42451084

IUPAC2-fluoro-N-[4-[4-[(1-phenylcyclopropyl)amino]piperidin-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCC(NC3(c4ccccc4)CC3)CC2)cc1)c1ccccc1F
InChIInChI=1S/C27H28FN3O/c28-25-9-5-4-8-24(25)26(32)29-21-10-12-23(13-11-21)31-18-14-22(15-19-31)30-27(16-17-27)20-6-2-1-3-7-20/h1-13,22,30H,14-19H2,(H,29,32)
InChIKeyINJIFHPEECJUBT-UHFFFAOYSA-N
MW429.54 g/mol
LogP5.33
Rot. Bonds6

About 2-fluoro-N-[4-[4-[(1-phenylcyclopropyl)amino]piperidin-1-yl]phenyl]benzamide

2-fluoro-N-[4-[4-[(1-phenylcyclopropyl)amino]piperidin-1-yl]phenyl]benzamide (PubChem CID 42451084) has the molecular formula C27H28FN3O and a molecular weight of 429.54 g/mol. Its IUPAC name is 2-fluoro-N-[4-[4-[(1-phenylcyclopropyl)amino]piperidin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[4-[4-[(1-phenylcyclopropyl)amino]piperidin-1-yl]phenyl]benzamide
PubChem CID42451084
Molecular FormulaC27H28FN3O
Molecular Weight429.54 g/mol
Exact Mass429.22
IUPAC Name2-fluoro-N-[4-[4-[(1-phenylcyclopropyl)amino]piperidin-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCC(NC3(c4ccccc4)CC3)CC2)cc1)c1ccccc1F
InChIInChI=1S/C27H28FN3O/c28-25-9-5-4-8-24(25)26(32)29-21-10-12-23(13-11-21)31-18-14-22(15-19-31)30-27(16-17-27)20-6-2-1-3-7-20/h1-13,22,30H,14-19H2,(H,29,32)
InChIKeyINJIFHPEECJUBT-UHFFFAOYSA-N
XLogP5.33
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.54
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-fluoro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]benzamide
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2-fluoro-N-[4-(3-methoxypyrrolidin-1-yl)phenyl]benzamide
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N-[4-[4-[(1,3-dimethylpyrazol-4-yl)methylamino]piperidin-1-yl]phenyl]-2-fluorobenzamide
CID 25326473
2-fluoro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
CID 1087170
2-fluoro-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
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2-fluoro-N-[6-(4-piperidin-1-ylanilino)-3-pyridinyl]benzamide
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N-[4-(1,3-dioxolan-2-yl)phenyl]-2-fluorobenzamide
CID 110732804
2-fluoro-N-(3-morpholin-4-ylphenyl)benzamide
CID 110362329
N-[4-(3,5-dimethylmorpholin-4-yl)phenyl]-2-fluorobenzamide
CID 110637516

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-[4-[(1-phenylcyclopropyl)amino]piperidin-1-yl]phenyl]benzamide?
The IUPAC name of 2-fluoro-N-[4-[4-[(1-phenylcyclopropyl)amino]piperidin-1-yl]phenyl]benzamide (CID 42451084) is 2-fluoro-N-[4-[4-[(1-phenylcyclopropyl)amino]piperidin-1-yl]phenyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[4-[4-[(1-phenylcyclopropyl)amino]piperidin-1-yl]phenyl]benzamide?
The canonical SMILES for 2-fluoro-N-[4-[4-[(1-phenylcyclopropyl)amino]piperidin-1-yl]phenyl]benzamide is O=C(Nc1ccc(N2CCC(NC3(c4ccccc4)CC3)CC2)cc1)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[4-[4-[(1-phenylcyclopropyl)amino]piperidin-1-yl]phenyl]benzamide?
The InChIKey is INJIFHPEECJUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O/c28-25-9-5-4-8-24(25)26(32)29-21-10-12-23(13-11-21)31-18-14-22(15-19-31)30-27(16-17-27)20-6-2-1-3-7-20/h1-13,22,30H,14-19H2,(H,29,32).
What are the key properties of 2-fluoro-N-[4-[4-[(1-phenylcyclopropyl)amino]piperidin-1-yl]phenyl]benzamide?
2-fluoro-N-[4-[4-[(1-phenylcyclopropyl)amino]piperidin-1-yl]phenyl]benzamide has a molecular weight of 429.54 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-[4-[(1-phenylcyclopropyl)amino]piperidin-1-yl]phenyl]benzamide is sourced from PubChem (CID 42451084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).