2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-[(3-methoxyphenyl)carbamoyl]piperazine-1-carboxylic acid

C26H33FN4O4 — CID 70198251

IUPAC2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-[(3-methoxyphenyl)carbamoyl]piperazine-1-carboxylic acid
SMILESCOc1cccc(NC(=O)N2CCN(C(=O)O)C(CN3CCC(Cc4ccc(F)cc4)CC3)C2)c1
InChIInChI=1S/C26H33FN4O4/c1-35-24-4-2-3-22(16-24)28-25(32)30-13-14-31(26(33)34)23(18-30)17-29-11-9-20(10-12-29)15-19-5-7-21(27)8-6-19/h2-8,16,20,23H,9-15,17-18H2,1H3,(H,28,32)(H,33,34)
InChIKeyVRKSGGZRPVKOPS-UHFFFAOYSA-N
MW484.57 g/mol
LogP3.99
Rot. Bonds6

About 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-[(3-methoxyphenyl)carbamoyl]piperazine-1-carboxylic acid

2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-[(3-methoxyphenyl)carbamoyl]piperazine-1-carboxylic acid (PubChem CID 70198251) has the molecular formula C26H33FN4O4 and a molecular weight of 484.57 g/mol. Its IUPAC name is 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-[(3-methoxyphenyl)carbamoyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-[(3-methoxyphenyl)carbamoyl]piperazine-1-carboxylic acid
PubChem CID70198251
Molecular FormulaC26H33FN4O4
Molecular Weight484.57 g/mol
Exact Mass484.25
IUPAC Name2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-[(3-methoxyphenyl)carbamoyl]piperazine-1-carboxylic acid
SMILESCOc1cccc(NC(=O)N2CCN(C(=O)O)C(CN3CCC(Cc4ccc(F)cc4)CC3)C2)c1
InChIInChI=1S/C26H33FN4O4/c1-35-24-4-2-3-22(16-24)28-25(32)30-13-14-31(26(33)34)23(18-30)17-29-11-9-20(10-12-29)15-19-5-7-21(27)8-6-19/h2-8,16,20,23H,9-15,17-18H2,1H3,(H,28,32)(H,33,34)
InChIKeyVRKSGGZRPVKOPS-UHFFFAOYSA-N
XLogP3.99
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-[(3-methoxyphenyl)carbamoyl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

4-acetyl-N-(3-acetylphenyl)-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperazine-1-carboxamide
CID 23509665
4-benzyl-N-(3-cyanophenyl)-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperazine-1-carboxamide
CID 23509675
2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-phenylpyrrolidine-1-carboxamide
CID 91479957
(2R)-N-(3-acetylphenyl)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]morpholine-4-carboxamide
CID 54011116
3-(4-benzylpiperidin-1-yl)-N-(3-methoxyphenyl)-3-oxopropanamide
CID 108952153
4-(hydroxymethyl)-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 61320986
4-benzyl-N-(3-fluorophenyl)piperidine-1-carboxamide
CID 3570835
2-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-4-ethyl-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 134584835
1-[4-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]-3-(3-methoxyphenyl)urea
CID 22393472
N-(3-methoxyphenyl)-4-(4-methylpentyl)piperazine-1-carboxamide
CID 59413874
(7S,9aS)-N-(3-methoxyphenyl)-7-[(4-methoxyphenyl)methyl]-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
CID 7161770
(3R)-3-hydroxy-N-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 63362733

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-[(3-methoxyphenyl)carbamoyl]piperazine-1-carboxylic acid?
The IUPAC name of 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-[(3-methoxyphenyl)carbamoyl]piperazine-1-carboxylic acid (CID 70198251) is 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-[(3-methoxyphenyl)carbamoyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-[(3-methoxyphenyl)carbamoyl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-[(3-methoxyphenyl)carbamoyl]piperazine-1-carboxylic acid is COc1cccc(NC(=O)N2CCN(C(=O)O)C(CN3CCC(Cc4ccc(F)cc4)CC3)C2)c1.
What is the InChIKey of 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-[(3-methoxyphenyl)carbamoyl]piperazine-1-carboxylic acid?
The InChIKey is VRKSGGZRPVKOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O4/c1-35-24-4-2-3-22(16-24)28-25(32)30-13-14-31(26(33)34)23(18-30)17-29-11-9-20(10-12-29)15-19-5-7-21(27)8-6-19/h2-8,16,20,23H,9-15,17-18H2,1H3,(H,28,32)(H,33,34).
What are the key properties of 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-[(3-methoxyphenyl)carbamoyl]piperazine-1-carboxylic acid?
2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-[(3-methoxyphenyl)carbamoyl]piperazine-1-carboxylic acid has a molecular weight of 484.57 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-[(3-methoxyphenyl)carbamoyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 70198251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).