2-fluoro-N-[4-[4-[(2-phenyltriazol-4-yl)methylamino]piperidin-1-yl]phenyl]benzamide

C27H27FN6O — CID 42473065

IUPAC2-fluoro-N-[4-[4-[(2-phenyltriazol-4-yl)methylamino]piperidin-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCC(NCc3cnn(-c4ccccc4)n3)CC2)cc1)c1ccccc1F
InChIInChI=1S/C27H27FN6O/c28-26-9-5-4-8-25(26)27(35)31-21-10-12-23(13-11-21)33-16-14-20(15-17-33)29-18-22-19-30-34(32-22)24-6-2-1-3-7-24/h1-13,19-20,29H,14-18H2,(H,31,35)
InChIKeyGAUYNXRADDFOQH-UHFFFAOYSA-N
MW470.55 g/mol
LogP4.42
Rot. Bonds7

About 2-fluoro-N-[4-[4-[(2-phenyltriazol-4-yl)methylamino]piperidin-1-yl]phenyl]benzamide

2-fluoro-N-[4-[4-[(2-phenyltriazol-4-yl)methylamino]piperidin-1-yl]phenyl]benzamide (PubChem CID 42473065) has the molecular formula C27H27FN6O and a molecular weight of 470.55 g/mol. Its IUPAC name is 2-fluoro-N-[4-[4-[(2-phenyltriazol-4-yl)methylamino]piperidin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[4-[4-[(2-phenyltriazol-4-yl)methylamino]piperidin-1-yl]phenyl]benzamide
PubChem CID42473065
Molecular FormulaC27H27FN6O
Molecular Weight470.55 g/mol
Exact Mass470.22
IUPAC Name2-fluoro-N-[4-[4-[(2-phenyltriazol-4-yl)methylamino]piperidin-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCC(NCc3cnn(-c4ccccc4)n3)CC2)cc1)c1ccccc1F
InChIInChI=1S/C27H27FN6O/c28-26-9-5-4-8-25(26)27(35)31-21-10-12-23(13-11-21)33-16-14-20(15-17-33)29-18-22-19-30-34(32-22)24-6-2-1-3-7-24/h1-13,19-20,29H,14-18H2,(H,31,35)
InChIKeyGAUYNXRADDFOQH-UHFFFAOYSA-N
XLogP4.42
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-[(1,3-dimethylpyrazol-4-yl)methylamino]piperidin-1-yl]phenyl]-2-fluorobenzamide
CID 25326473
N-[4-[4-(butan-2-ylamino)piperidin-1-yl]phenyl]-2-fluorobenzamide
CID 45243203
2-fluoro-N-[4-[4-[(1-phenylcyclopropyl)amino]piperidin-1-yl]phenyl]benzamide
CID 42451084
2-fluoro-N-(4-morpholin-4-ylphenyl)benzamide
CID 781635
2-fluoro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17273892
2,4-dimethyl-N-[4-[4-(pyridin-2-ylmethylamino)piperidin-1-yl]phenyl]benzamide
CID 126462471
2-fluoro-N-[4-(3-methoxypyrrolidin-1-yl)phenyl]benzamide
CID 71809546
1-(1-phenylpiperidin-4-yl)-3-[4-(triazol-2-yl)phenyl]urea
CID 86830732
2-fluoro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
CID 1087170
2-fluoro-N-[6-(4-piperidin-1-ylanilino)-3-pyridinyl]benzamide
CID 113021055
2-fluoro-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
CID 21234816
N-[4-(1,3-dioxolan-2-yl)phenyl]-2-fluorobenzamide
CID 110732804

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-[4-[(2-phenyltriazol-4-yl)methylamino]piperidin-1-yl]phenyl]benzamide?
The IUPAC name of 2-fluoro-N-[4-[4-[(2-phenyltriazol-4-yl)methylamino]piperidin-1-yl]phenyl]benzamide (CID 42473065) is 2-fluoro-N-[4-[4-[(2-phenyltriazol-4-yl)methylamino]piperidin-1-yl]phenyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[4-[4-[(2-phenyltriazol-4-yl)methylamino]piperidin-1-yl]phenyl]benzamide?
The canonical SMILES for 2-fluoro-N-[4-[4-[(2-phenyltriazol-4-yl)methylamino]piperidin-1-yl]phenyl]benzamide is O=C(Nc1ccc(N2CCC(NCc3cnn(-c4ccccc4)n3)CC2)cc1)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[4-[4-[(2-phenyltriazol-4-yl)methylamino]piperidin-1-yl]phenyl]benzamide?
The InChIKey is GAUYNXRADDFOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O/c28-26-9-5-4-8-25(26)27(35)31-21-10-12-23(13-11-21)33-16-14-20(15-17-33)29-18-22-19-30-34(32-22)24-6-2-1-3-7-24/h1-13,19-20,29H,14-18H2,(H,31,35).
What are the key properties of 2-fluoro-N-[4-[4-[(2-phenyltriazol-4-yl)methylamino]piperidin-1-yl]phenyl]benzamide?
2-fluoro-N-[4-[4-[(2-phenyltriazol-4-yl)methylamino]piperidin-1-yl]phenyl]benzamide has a molecular weight of 470.55 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-[4-[(2-phenyltriazol-4-yl)methylamino]piperidin-1-yl]phenyl]benzamide is sourced from PubChem (CID 42473065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).