(2R)-2-benzyl-4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylic acid

C32H35FN4O4 — CID 67070529

IUPAC(2R)-2-benzyl-4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylic acid
SMILESC[C@@]1(Cc2ccccc2)CN(C(=O)C2CCC(NC(=O)c3ccc(-c4cccc(F)c4)nc3)CC2)CCN1C(=O)O
InChIInChI=1S/C32H35FN4O4/c1-32(19-22-6-3-2-4-7-22)21-36(16-17-37(32)31(40)41)30(39)23-10-13-27(14-11-23)35-29(38)25-12-15-28(34-20-25)24-8-5-9-26(33)18-24/h2-9,12,15,18,20,23,27H,10-11,13-14,16-17,19,21H2,1H3,(H,35,38)(H,40,41)/t23?,27?,32-/m1/s1
InChIKeyMJHQUASORBCMLX-IKXBFRDRSA-N
MW558.65 g/mol
LogP5.00
Rot. Bonds6

About (2R)-2-benzyl-4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylic acid

(2R)-2-benzyl-4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 67070529) has the molecular formula C32H35FN4O4 and a molecular weight of 558.65 g/mol. Its IUPAC name is (2R)-2-benzyl-4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-benzyl-4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylic acid
PubChem CID67070529
Molecular FormulaC32H35FN4O4
Molecular Weight558.65 g/mol
Exact Mass558.26
IUPAC Name(2R)-2-benzyl-4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylic acid
SMILESC[C@@]1(Cc2ccccc2)CN(C(=O)C2CCC(NC(=O)c3ccc(-c4cccc(F)c4)nc3)CC2)CCN1C(=O)O
InChIInChI=1S/C32H35FN4O4/c1-32(19-22-6-3-2-4-7-22)21-36(16-17-37(32)31(40)41)30(39)23-10-13-27(14-11-23)35-29(38)25-12-15-28(34-20-25)24-8-5-9-26(33)18-24/h2-9,12,15,18,20,23,27H,10-11,13-14,16-17,19,21H2,1H3,(H,35,38)(H,40,41)/t23?,27?,32-/m1/s1
InChIKeyMJHQUASORBCMLX-IKXBFRDRSA-N
XLogP5.00
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.65
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of (2R)-2-benzyl-4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylic acid (CID 67070529) is (2R)-2-benzyl-4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2R)-2-benzyl-4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (2R)-2-benzyl-4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylic acid is C[C@@]1(Cc2ccccc2)CN(C(=O)C2CCC(NC(=O)c3ccc(-c4cccc(F)c4)nc3)CC2)CCN1C(=O)O.
What is the InChIKey of (2R)-2-benzyl-4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylic acid?
The InChIKey is MJHQUASORBCMLX-IKXBFRDRSA-N. The full InChI is InChI=1S/C32H35FN4O4/c1-32(19-22-6-3-2-4-7-22)21-36(16-17-37(32)31(40)41)30(39)23-10-13-27(14-11-23)35-29(38)25-12-15-28(34-20-25)24-8-5-9-26(33)18-24/h2-9,12,15,18,20,23,27H,10-11,13-14,16-17,19,21H2,1H3,(H,35,38)(H,40,41)/t23?,27?,32-/m1/s1.
What are the key properties of (2R)-2-benzyl-4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylic acid?
(2R)-2-benzyl-4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 558.65 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 67070529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).