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

C32H35FN4O4 — CID 67070528

IUPACbenzyl (2R)-4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)C2CCC(NC(=O)c3ccc(-c4cccc(F)c4)nc3)CC2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C32H35FN4O4/c1-22-20-36(16-17-37(22)32(40)41-21-23-6-3-2-4-7-23)31(39)24-10-13-28(14-11-24)35-30(38)26-12-15-29(34-19-26)25-8-5-9-27(33)18-25/h2-9,12,15,18-19,22,24,28H,10-11,13-14,16-17,20-21H2,1H3,(H,35,38)/t22-,24?,28?/m1/s1
InChIKeySSIIHXZGCMKURI-LBOQJQFVSA-N
MW558.65 g/mol
LogP5.05
Rot. Bonds6

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

benzyl (2R)-4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylate (PubChem CID 67070528) has the molecular formula C32H35FN4O4 and a molecular weight of 558.65 g/mol. Its IUPAC name is benzyl (2R)-4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylate
PubChem CID67070528
Molecular FormulaC32H35FN4O4
Molecular Weight558.65 g/mol
Exact Mass558.26
IUPAC Namebenzyl (2R)-4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)C2CCC(NC(=O)c3ccc(-c4cccc(F)c4)nc3)CC2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C32H35FN4O4/c1-22-20-36(16-17-37(22)32(40)41-21-23-6-3-2-4-7-23)31(39)24-10-13-28(14-11-24)35-30(38)26-12-15-29(34-19-26)25-8-5-9-27(33)18-25/h2-9,12,15,18-19,22,24,28H,10-11,13-14,16-17,20-21H2,1H3,(H,35,38)/t22-,24?,28?/m1/s1
InChIKeySSIIHXZGCMKURI-LBOQJQFVSA-N
XLogP5.05
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.65
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of benzyl (2R)-4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylate (CID 67070528) is benzyl (2R)-4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for benzyl (2R)-4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)C2CCC(NC(=O)c3ccc(-c4cccc(F)c4)nc3)CC2)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is SSIIHXZGCMKURI-LBOQJQFVSA-N. The full InChI is InChI=1S/C32H35FN4O4/c1-22-20-36(16-17-37(22)32(40)41-21-23-6-3-2-4-7-23)31(39)24-10-13-28(14-11-24)35-30(38)26-12-15-29(34-19-26)25-8-5-9-27(33)18-25/h2-9,12,15,18-19,22,24,28H,10-11,13-14,16-17,20-21H2,1H3,(H,35,38)/t22-,24?,28?/m1/s1.
What are the key properties of benzyl (2R)-4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylate?
benzyl (2R)-4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 558.65 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 67070528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).