3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)-N-[1-(4-methylpiperidin-2-yl)ethyl]cyclohexane-1-carboxamide

C25H45FN6O — CID 153453566

IUPAC3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)-N-[1-(4-methylpiperidin-2-yl)ethyl]cyclohexane-1-carboxamide
SMILESCC1CCNC(C(C)NC(=O)C2CC(CNC3=NCCN3)CC(C3CCC(F)NC3C)C2)C1
InChIInChI=1S/C25H45FN6O/c1-15-6-7-27-22(10-15)17(3)32-24(33)20-12-18(14-30-25-28-8-9-29-25)11-19(13-20)21-4-5-23(26)31-16(21)2/h15-23,27,31H,4-14H2,1-3H3,(H,32,33)(H2,28,29,30)
InChIKeyYKKHFQCYLINWRI-UHFFFAOYSA-N
MW464.67 g/mol
LogP2.14
Rot. Bonds6

About 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)-N-[1-(4-methylpiperidin-2-yl)ethyl]cyclohexane-1-carboxamide

3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)-N-[1-(4-methylpiperidin-2-yl)ethyl]cyclohexane-1-carboxamide (PubChem CID 153453566) has the molecular formula C25H45FN6O and a molecular weight of 464.67 g/mol. Its IUPAC name is 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)-N-[1-(4-methylpiperidin-2-yl)ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)-N-[1-(4-methylpiperidin-2-yl)ethyl]cyclohexane-1-carboxamide
PubChem CID153453566
Molecular FormulaC25H45FN6O
Molecular Weight464.67 g/mol
Exact Mass464.36
IUPAC Name3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)-N-[1-(4-methylpiperidin-2-yl)ethyl]cyclohexane-1-carboxamide
SMILESCC1CCNC(C(C)NC(=O)C2CC(CNC3=NCCN3)CC(C3CCC(F)NC3C)C2)C1
InChIInChI=1S/C25H45FN6O/c1-15-6-7-27-22(10-15)17(3)32-24(33)20-12-18(14-30-25-28-8-9-29-25)11-19(13-20)21-4-5-23(26)31-16(21)2/h15-23,27,31H,4-14H2,1-3H3,(H,32,33)(H2,28,29,30)
InChIKeyYKKHFQCYLINWRI-UHFFFAOYSA-N
XLogP2.14
TPSA89.58 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.67
LogP ≤ 52.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)-N-[1-(4-methylpiperidin-2-yl)ethyl]cyclohexane-1-carboxamide?
The IUPAC name of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)-N-[1-(4-methylpiperidin-2-yl)ethyl]cyclohexane-1-carboxamide (CID 153453566) is 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)-N-[1-(4-methylpiperidin-2-yl)ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)-N-[1-(4-methylpiperidin-2-yl)ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)-N-[1-(4-methylpiperidin-2-yl)ethyl]cyclohexane-1-carboxamide is CC1CCNC(C(C)NC(=O)C2CC(CNC3=NCCN3)CC(C3CCC(F)NC3C)C2)C1.
What is the InChIKey of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)-N-[1-(4-methylpiperidin-2-yl)ethyl]cyclohexane-1-carboxamide?
The InChIKey is YKKHFQCYLINWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45FN6O/c1-15-6-7-27-22(10-15)17(3)32-24(33)20-12-18(14-30-25-28-8-9-29-25)11-19(13-20)21-4-5-23(26)31-16(21)2/h15-23,27,31H,4-14H2,1-3H3,(H,32,33)(H2,28,29,30).
What are the key properties of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)-N-[1-(4-methylpiperidin-2-yl)ethyl]cyclohexane-1-carboxamide?
3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)-N-[1-(4-methylpiperidin-2-yl)ethyl]cyclohexane-1-carboxamide has a molecular weight of 464.67 g/mol, XLogP of 2.14, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)-N-[1-(4-methylpiperidin-2-yl)ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 153453566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).