1-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]methyl]-N-(2-hydroxypropyl)piperidine-4-carboxamide

C29H43FN4O3 — CID 175857765

IUPAC1-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]methyl]-N-(2-hydroxypropyl)piperidine-4-carboxamide
SMILESCC(O)CNC(=O)C1CCN(Cc2ccc(NC(=O)NC34CC5CC(C)(CC(C)(C5)C3)C4)c(F)c2)CC1
InChIInChI=1S/C29H43FN4O3/c1-19(35)14-31-25(36)22-6-8-34(9-7-22)15-20-4-5-24(23(30)10-20)32-26(37)33-29-13-21-11-27(2,17-29)16-28(3,12-21)18-29/h4-5,10,19,21-22,35H,6-9,11-18H2,1-3H3,(H,31,36)(H2,32,33,37)
InChIKeyATIGOWXJGDVYIL-UHFFFAOYSA-N
MW514.69 g/mol
LogP4.41
Rot. Bonds7

About 1-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]methyl]-N-(2-hydroxypropyl)piperidine-4-carboxamide

1-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]methyl]-N-(2-hydroxypropyl)piperidine-4-carboxamide (PubChem CID 175857765) has the molecular formula C29H43FN4O3 and a molecular weight of 514.69 g/mol. Its IUPAC name is 1-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]methyl]-N-(2-hydroxypropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]methyl]-N-(2-hydroxypropyl)piperidine-4-carboxamide
PubChem CID175857765
Molecular FormulaC29H43FN4O3
Molecular Weight514.69 g/mol
Exact Mass514.33
IUPAC Name1-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]methyl]-N-(2-hydroxypropyl)piperidine-4-carboxamide
SMILESCC(O)CNC(=O)C1CCN(Cc2ccc(NC(=O)NC34CC5CC(C)(CC(C)(C5)C3)C4)c(F)c2)CC1
InChIInChI=1S/C29H43FN4O3/c1-19(35)14-31-25(36)22-6-8-34(9-7-22)15-20-4-5-24(23(30)10-20)32-26(37)33-29-13-21-11-27(2,17-29)16-28(3,12-21)18-29/h4-5,10,19,21-22,35H,6-9,11-18H2,1-3H3,(H,31,36)(H2,32,33,37)
InChIKeyATIGOWXJGDVYIL-UHFFFAOYSA-N
XLogP4.41
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.69
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]methyl]-N-(2-hydroxypropyl)piperidine-4-carboxamide?
The IUPAC name of 1-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]methyl]-N-(2-hydroxypropyl)piperidine-4-carboxamide (CID 175857765) is 1-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]methyl]-N-(2-hydroxypropyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]methyl]-N-(2-hydroxypropyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]methyl]-N-(2-hydroxypropyl)piperidine-4-carboxamide is CC(O)CNC(=O)C1CCN(Cc2ccc(NC(=O)NC34CC5CC(C)(CC(C)(C5)C3)C4)c(F)c2)CC1.
What is the InChIKey of 1-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]methyl]-N-(2-hydroxypropyl)piperidine-4-carboxamide?
The InChIKey is ATIGOWXJGDVYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43FN4O3/c1-19(35)14-31-25(36)22-6-8-34(9-7-22)15-20-4-5-24(23(30)10-20)32-26(37)33-29-13-21-11-27(2,17-29)16-28(3,12-21)18-29/h4-5,10,19,21-22,35H,6-9,11-18H2,1-3H3,(H,31,36)(H2,32,33,37).
What are the key properties of 1-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]methyl]-N-(2-hydroxypropyl)piperidine-4-carboxamide?
1-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]methyl]-N-(2-hydroxypropyl)piperidine-4-carboxamide has a molecular weight of 514.69 g/mol, XLogP of 4.41, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]methyl]-N-(2-hydroxypropyl)piperidine-4-carboxamide is sourced from PubChem (CID 175857765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).