3-carbamimidoyl-N-[(1R)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxo-1-phenylethyl]benzamide

C28H27FN4O3 — CID 10413130

IUPAC3-carbamimidoyl-N-[(1R)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxo-1-phenylethyl]benzamide
SMILES[H]/N=C(\N)c1cccc(C(=O)N[C@@H](C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccccc2)c1
InChIInChI=1S/C28H27FN4O3/c29-23-11-9-19(10-12-23)25(34)20-13-15-33(16-14-20)28(36)24(18-5-2-1-3-6-18)32-27(35)22-8-4-7-21(17-22)26(30)31/h1-12,17,20,24H,13-16H2,(H3,30,31)(H,32,35)/t24-/m1/s1
InChIKeyUGCXSGLQUWHIBS-XMMPIXPASA-N
MW486.55 g/mol
LogP3.70
Rot. Bonds7

About 3-carbamimidoyl-N-[(1R)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxo-1-phenylethyl]benzamide

3-carbamimidoyl-N-[(1R)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxo-1-phenylethyl]benzamide (PubChem CID 10413130) has the molecular formula C28H27FN4O3 and a molecular weight of 486.55 g/mol. Its IUPAC name is 3-carbamimidoyl-N-[(1R)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxo-1-phenylethyl]benzamide.

Molecular Properties

Compound Name3-carbamimidoyl-N-[(1R)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxo-1-phenylethyl]benzamide
PubChem CID10413130
Molecular FormulaC28H27FN4O3
Molecular Weight486.55 g/mol
Exact Mass486.21
IUPAC Name3-carbamimidoyl-N-[(1R)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxo-1-phenylethyl]benzamide
SMILES[H]/N=C(\N)c1cccc(C(=O)N[C@@H](C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccccc2)c1
InChIInChI=1S/C28H27FN4O3/c29-23-11-9-19(10-12-23)25(34)20-13-15-33(16-14-20)28(36)24(18-5-2-1-3-6-18)32-27(35)22-8-4-7-21(17-22)26(30)31/h1-12,17,20,24H,13-16H2,(H3,30,31)(H,32,35)/t24-/m1/s1
InChIKeyUGCXSGLQUWHIBS-XMMPIXPASA-N
XLogP3.70
TPSA116.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-carbamimidoyl-N-[(1R)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxo-1-phenylethyl]benzamide?
The IUPAC name of 3-carbamimidoyl-N-[(1R)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxo-1-phenylethyl]benzamide (CID 10413130) is 3-carbamimidoyl-N-[(1R)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxo-1-phenylethyl]benzamide.
What is the SMILES notation for 3-carbamimidoyl-N-[(1R)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxo-1-phenylethyl]benzamide?
The canonical SMILES for 3-carbamimidoyl-N-[(1R)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxo-1-phenylethyl]benzamide is [H]/N=C(\N)c1cccc(C(=O)N[C@@H](C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccccc2)c1.
What is the InChIKey of 3-carbamimidoyl-N-[(1R)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxo-1-phenylethyl]benzamide?
The InChIKey is UGCXSGLQUWHIBS-XMMPIXPASA-N. The full InChI is InChI=1S/C28H27FN4O3/c29-23-11-9-19(10-12-23)25(34)20-13-15-33(16-14-20)28(36)24(18-5-2-1-3-6-18)32-27(35)22-8-4-7-21(17-22)26(30)31/h1-12,17,20,24H,13-16H2,(H3,30,31)(H,32,35)/t24-/m1/s1.
What are the key properties of 3-carbamimidoyl-N-[(1R)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxo-1-phenylethyl]benzamide?
3-carbamimidoyl-N-[(1R)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxo-1-phenylethyl]benzamide has a molecular weight of 486.55 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamimidoyl-N-[(1R)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxo-1-phenylethyl]benzamide is sourced from PubChem (CID 10413130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).