N-[4-[3-[2-[cyclohexyl(formyl)amino]ethyl]piperidin-1-yl]-3-fluorophenyl]cyclohexanecarboxamide;methanol

C28H44FN3O3 — CID 143229655

IUPACN-[4-[3-[2-[cyclohexyl(formyl)amino]ethyl]piperidin-1-yl]-3-fluorophenyl]cyclohexanecarboxamide;methanol
SMILESCO.O=CN(CCC1CCCN(c2ccc(NC(=O)C3CCCCC3)cc2F)C1)C1CCCCC1
InChIInChI=1S/C27H40FN3O2.CH4O/c28-25-18-23(29-27(33)22-9-3-1-4-10-22)13-14-26(25)30-16-7-8-21(19-30)15-17-31(20-32)24-11-5-2-6-12-24;1-2/h13-14,18,20-22,24H,1-12,15-17,19H2,(H,29,33);2H,1H3
InChIKeyIJOQTJJQIYVMLU-UHFFFAOYSA-N
MW489.68 g/mol
LogP5.35
Rot. Bonds8

About N-[4-[3-[2-[cyclohexyl(formyl)amino]ethyl]piperidin-1-yl]-3-fluorophenyl]cyclohexanecarboxamide;methanol

N-[4-[3-[2-[cyclohexyl(formyl)amino]ethyl]piperidin-1-yl]-3-fluorophenyl]cyclohexanecarboxamide;methanol (PubChem CID 143229655) has the molecular formula C28H44FN3O3 and a molecular weight of 489.68 g/mol. Its IUPAC name is N-[4-[3-[2-[cyclohexyl(formyl)amino]ethyl]piperidin-1-yl]-3-fluorophenyl]cyclohexanecarboxamide;methanol.

Molecular Properties

Compound NameN-[4-[3-[2-[cyclohexyl(formyl)amino]ethyl]piperidin-1-yl]-3-fluorophenyl]cyclohexanecarboxamide;methanol
PubChem CID143229655
Molecular FormulaC28H44FN3O3
Molecular Weight489.68 g/mol
Exact Mass489.34
IUPAC NameN-[4-[3-[2-[cyclohexyl(formyl)amino]ethyl]piperidin-1-yl]-3-fluorophenyl]cyclohexanecarboxamide;methanol
SMILESCO.O=CN(CCC1CCCN(c2ccc(NC(=O)C3CCCCC3)cc2F)C1)C1CCCCC1
InChIInChI=1S/C27H40FN3O2.CH4O/c28-25-18-23(29-27(33)22-9-3-1-4-10-22)13-14-26(25)30-16-7-8-21(19-30)15-17-31(20-32)24-11-5-2-6-12-24;1-2/h13-14,18,20-22,24H,1-12,15-17,19H2,(H,29,33);2H,1H3
InChIKeyIJOQTJJQIYVMLU-UHFFFAOYSA-N
XLogP5.35
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.68
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

propyl N-[4-[3-[2-[cyclohexyl(formyl)amino]ethyl]piperidin-1-yl]-3-fluorophenyl]carbamate
CID 143229718
N-[4-[3-[2-[cyclohexyl(formyl)amino]ethyl]piperidin-1-yl]-3-methylphenyl]acetamide
CID 143229805
N-[4-[3-[2-[cyclohexyl(formyl)amino]ethyl]piperidin-1-yl]-3-methylphenyl]butanamide
CID 143229592
N-[4-[3-[3-[cyclohexyl(formyl)amino]propyl]piperidin-1-yl]-3-(trifluoromethyl)phenyl]acetamide
CID 143229391
[4-[3-[4-[cycloheptyl(formyl)amino]butyl]piperidin-1-yl]-3-(trifluoromethyl)phenyl]carbamic acid
CID 143229692
N-[6-[3-[2-[cyclohexyl(formyl)amino]ethyl]piperidin-1-yl]-3-pyridinyl]acetamide
CID 143229638
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)cyclopropanecarboxamide
CID 47311897
[1-[4-(cyclopentanecarbonylamino)-2-fluorophenyl]piperidin-3-yl] piperidine-1-carboxylate
CID 24856417
ethyl N-[3-fluoro-4-[(3S)-3-[2-[formyl-(1-methylcyclopent-3-en-1-yl)amino]ethyl]piperidin-1-yl]phenyl]carbamate
CID 143229538
N-cyclohexyl-N-[2-(1-quinolin-2-ylpiperidin-3-yl)ethyl]formamide;ethane
CID 143229721
ethane;ethyl N-[6-[3-[2-[cyclohexyl(formyl)amino]ethyl]piperidin-1-yl]-4-methyl-3-pyridinyl]carbamate
CID 143229820
N-cyclohexyl-N-ethylformamide;ethane;methyl N-[4-(3-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]carbamate
CID 143229615

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[2-[cyclohexyl(formyl)amino]ethyl]piperidin-1-yl]-3-fluorophenyl]cyclohexanecarboxamide;methanol?
The IUPAC name of N-[4-[3-[2-[cyclohexyl(formyl)amino]ethyl]piperidin-1-yl]-3-fluorophenyl]cyclohexanecarboxamide;methanol (CID 143229655) is N-[4-[3-[2-[cyclohexyl(formyl)amino]ethyl]piperidin-1-yl]-3-fluorophenyl]cyclohexanecarboxamide;methanol.
What is the SMILES notation for N-[4-[3-[2-[cyclohexyl(formyl)amino]ethyl]piperidin-1-yl]-3-fluorophenyl]cyclohexanecarboxamide;methanol?
The canonical SMILES for N-[4-[3-[2-[cyclohexyl(formyl)amino]ethyl]piperidin-1-yl]-3-fluorophenyl]cyclohexanecarboxamide;methanol is CO.O=CN(CCC1CCCN(c2ccc(NC(=O)C3CCCCC3)cc2F)C1)C1CCCCC1.
What is the InChIKey of N-[4-[3-[2-[cyclohexyl(formyl)amino]ethyl]piperidin-1-yl]-3-fluorophenyl]cyclohexanecarboxamide;methanol?
The InChIKey is IJOQTJJQIYVMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40FN3O2.CH4O/c28-25-18-23(29-27(33)22-9-3-1-4-10-22)13-14-26(25)30-16-7-8-21(19-30)15-17-31(20-32)24-11-5-2-6-12-24;1-2/h13-14,18,20-22,24H,1-12,15-17,19H2,(H,29,33);2H,1H3.
What are the key properties of N-[4-[3-[2-[cyclohexyl(formyl)amino]ethyl]piperidin-1-yl]-3-fluorophenyl]cyclohexanecarboxamide;methanol?
N-[4-[3-[2-[cyclohexyl(formyl)amino]ethyl]piperidin-1-yl]-3-fluorophenyl]cyclohexanecarboxamide;methanol has a molecular weight of 489.68 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[2-[cyclohexyl(formyl)amino]ethyl]piperidin-1-yl]-3-fluorophenyl]cyclohexanecarboxamide;methanol is sourced from PubChem (CID 143229655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).