N'-cyclohexyl-N'-[1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide

C26H33FN4O3 — CID 3204931

IUPACN'-cyclohexyl-N'-[1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
SMILESCC(C)NC(=O)C(c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1ccccn1)C1CCCCC1
InChIInChI=1S/C26H33FN4O3/c1-18(2)29-26(34)25(19-11-13-20(27)14-12-19)31(21-8-4-3-5-9-21)24(33)16-15-23(32)30-22-10-6-7-17-28-22/h6-7,10-14,17-18,21,25H,3-5,8-9,15-16H2,1-2H3,(H,29,34)(H,28,30,32)
InChIKeyTWPUFGMYDQMHRC-UHFFFAOYSA-N
MW468.57 g/mol
LogP4.37
Rot. Bonds9

About N'-cyclohexyl-N'-[1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide

N'-cyclohexyl-N'-[1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide (PubChem CID 3204931) has the molecular formula C26H33FN4O3 and a molecular weight of 468.57 g/mol. Its IUPAC name is N'-cyclohexyl-N'-[1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-cyclohexyl-N'-[1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
PubChem CID3204931
Molecular FormulaC26H33FN4O3
Molecular Weight468.57 g/mol
Exact Mass468.25
IUPAC NameN'-cyclohexyl-N'-[1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
SMILESCC(C)NC(=O)C(c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1ccccn1)C1CCCCC1
InChIInChI=1S/C26H33FN4O3/c1-18(2)29-26(34)25(19-11-13-20(27)14-12-19)31(21-8-4-3-5-9-21)24(33)16-15-23(32)30-22-10-6-7-17-28-22/h6-7,10-14,17-18,21,25H,3-5,8-9,15-16H2,1-2H3,(H,29,34)(H,28,30,32)
InChIKeyTWPUFGMYDQMHRC-UHFFFAOYSA-N
XLogP4.37
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N'-cyclohexyl-N'-[1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-cyclohexyl-N'-[1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide (CID 3204931) is N'-cyclohexyl-N'-[1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-cyclohexyl-N'-[1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-cyclohexyl-N'-[1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide is CC(C)NC(=O)C(c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1ccccn1)C1CCCCC1.
What is the InChIKey of N'-cyclohexyl-N'-[1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide?
The InChIKey is TWPUFGMYDQMHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O3/c1-18(2)29-26(34)25(19-11-13-20(27)14-12-19)31(21-8-4-3-5-9-21)24(33)16-15-23(32)30-22-10-6-7-17-28-22/h6-7,10-14,17-18,21,25H,3-5,8-9,15-16H2,1-2H3,(H,29,34)(H,28,30,32).
What are the key properties of N'-cyclohexyl-N'-[1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide?
N'-cyclohexyl-N'-[1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide has a molecular weight of 468.57 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclohexyl-N'-[1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 3204931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).