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

C32H35FN4O4 — CID 67070345

IUPACbenzyl (2S)-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?/m0/s1
InChIKeySSIIHXZGCMKURI-QYWGSMEESA-N
MW558.65 g/mol
LogP5.05
Rot. Bonds6

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

benzyl (2S)-4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylate (PubChem CID 67070345) has the molecular formula C32H35FN4O4 and a molecular weight of 558.65 g/mol. Its IUPAC name is benzyl (2S)-4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylate
PubChem CID67070345
Molecular FormulaC32H35FN4O4
Molecular Weight558.65 g/mol
Exact Mass558.26
IUPAC Namebenzyl (2S)-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?/m0/s1
InChIKeySSIIHXZGCMKURI-QYWGSMEESA-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

Analyze benzyl (2S)-4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

(2R)-2-benzyl-4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylic acid
CID 67070529
N-[(1R,3S)-3-(4-aminopiperidine-1-carbonyl)cyclopentyl]-6-(3-fluorophenyl)pyridine-3-carboxamide
CID 59401581
6-(3-fluorophenyl)-N-[(1R,3S)-3-(4-hydroxypiperidine-1-carbonyl)cyclopentyl]pyridine-3-carboxamide
CID 91031311
6-(3-fluorophenyl)-N-[3-(4-hydroxypiperidine-1-carbonyl)cyclohexyl]pyridine-3-carboxamide
CID 67070330
6-(3-fluorophenyl)-N-[1-[6-(methoxymethyl)-2-phenylpyrimidin-4-yl]piperidin-4-yl]pyridine-3-carboxamide
CID 67268045
N-[4-(dimethylcarbamoylamino)cyclohexyl]-6-(3-fluorophenyl)pyridine-3-carboxamide
CID 59401474
N-[(1S,3R)-3-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclohexyl]-6-(3-fluorophenyl)pyridine-3-carboxamide;hydrochloride
CID 68508856
6-(3-fluorophenyl)-N-[(1S,3R)-3-(piperazine-1-carbonyl)cyclohexyl]pyridine-3-carboxamide
CID 70942254
6-(3-fluorophenyl)-N-[1-[(4-pyrimidin-2-ylphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide
CID 67268686
6-(3-fluorophenyl)-N-[(1S,3S)-3-[(2-hydroxyacetyl)amino]cyclohexyl]pyridine-3-carboxamide
CID 59401403
benzyl N-[(2S)-1-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]propan-2-yl]carbamate
CID 123998542
tert-butyl N-[4-[[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]methyl]cyclohexyl]carbamate
CID 91011267

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of benzyl (2S)-4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylate (CID 67070345) is benzyl (2S)-4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for benzyl (2S)-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 (2S)-4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is SSIIHXZGCMKURI-QYWGSMEESA-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?/m0/s1.
What are the key properties of benzyl (2S)-4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylate?
benzyl (2S)-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 (2S)-4-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexanecarbonyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 67070345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).