1-[[3-[[[2-fluoro-4-(4-fluorophenyl)benzoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide

C27H27F2N3O2 — CID 154836332

IUPAC1-[[3-[[[2-fluoro-4-(4-fluorophenyl)benzoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(Cc2cccc(CNC(=O)c3ccc(-c4ccc(F)cc4)cc3F)c2)C1
InChIInChI=1S/C27H27F2N3O2/c28-23-9-6-20(7-10-23)21-8-11-24(25(29)14-21)27(34)31-15-18-3-1-4-19(13-18)16-32-12-2-5-22(17-32)26(30)33/h1,3-4,6-11,13-14,22H,2,5,12,15-17H2,(H2,30,33)(H,31,34)
InChIKeyVBTKKFJMUPTHJQ-UHFFFAOYSA-N
MW463.53 g/mol
LogP4.26
Rot. Bonds7

About 1-[[3-[[[2-fluoro-4-(4-fluorophenyl)benzoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide

1-[[3-[[[2-fluoro-4-(4-fluorophenyl)benzoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide (PubChem CID 154836332) has the molecular formula C27H27F2N3O2 and a molecular weight of 463.53 g/mol. Its IUPAC name is 1-[[3-[[[2-fluoro-4-(4-fluorophenyl)benzoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[3-[[[2-fluoro-4-(4-fluorophenyl)benzoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
PubChem CID154836332
Molecular FormulaC27H27F2N3O2
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name1-[[3-[[[2-fluoro-4-(4-fluorophenyl)benzoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(Cc2cccc(CNC(=O)c3ccc(-c4ccc(F)cc4)cc3F)c2)C1
InChIInChI=1S/C27H27F2N3O2/c28-23-9-6-20(7-10-23)21-8-11-24(25(29)14-21)27(34)31-15-18-3-1-4-19(13-18)16-32-12-2-5-22(17-32)26(30)33/h1,3-4,6-11,13-14,22H,2,5,12,15-17H2,(H2,30,33)(H,31,34)
InChIKeyVBTKKFJMUPTHJQ-UHFFFAOYSA-N
XLogP4.26
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[3-[(prop-2-enoylamino)methyl]phenyl]methyl]piperidine-3-carboxamide
CID 154865397
N-[[3-[(3-carbamoylpiperidin-1-yl)methyl]phenyl]methyl]-1H-pyrrolo[3,2-b]pyridine-3-carboxamide
CID 154865979
1-[[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 119877009
1-[[3-[[[2-(cyclopentanecarbonylamino)acetyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 86900740
1-[[3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 119877013
1-[[3-[[(4-methylsulfanylphenyl)methylcarbamoylamino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 86900668
1-[[3-[[[2-(3-fluorophenyl)-2-hydroxyethyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 167825637
1-[[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride
CID 119877008
1-[[3-[(prop-2-enoxycarbamoylamino)methyl]phenyl]methyl]piperidine-3-carboxamide
CID 166236592
1-[[3-[[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 111109672
1-[[3-[[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 120636131
1-[[3-[(2-cyano-4-fluoroanilino)methyl]phenyl]methyl]piperidine-3-carboxamide
CID 133320904

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[[2-fluoro-4-(4-fluorophenyl)benzoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[[3-[[[2-fluoro-4-(4-fluorophenyl)benzoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide (CID 154836332) is 1-[[3-[[[2-fluoro-4-(4-fluorophenyl)benzoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[[3-[[[2-fluoro-4-(4-fluorophenyl)benzoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[[3-[[[2-fluoro-4-(4-fluorophenyl)benzoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide is NC(=O)C1CCCN(Cc2cccc(CNC(=O)c3ccc(-c4ccc(F)cc4)cc3F)c2)C1.
What is the InChIKey of 1-[[3-[[[2-fluoro-4-(4-fluorophenyl)benzoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is VBTKKFJMUPTHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3O2/c28-23-9-6-20(7-10-23)21-8-11-24(25(29)14-21)27(34)31-15-18-3-1-4-19(13-18)16-32-12-2-5-22(17-32)26(30)33/h1,3-4,6-11,13-14,22H,2,5,12,15-17H2,(H2,30,33)(H,31,34).
What are the key properties of 1-[[3-[[[2-fluoro-4-(4-fluorophenyl)benzoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide?
1-[[3-[[[2-fluoro-4-(4-fluorophenyl)benzoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 463.53 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[[2-fluoro-4-(4-fluorophenyl)benzoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 154836332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).