N'-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide

C26H33FN4O4 — CID 3205000

IUPACN'-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide
SMILESCC(C)(C)NC(=O)C(c1ccc(F)cc1)N(CC1CCCO1)C(=O)CCC(=O)Nc1ccccn1
InChIInChI=1S/C26H33FN4O4/c1-26(2,3)30-25(34)24(18-9-11-19(27)12-10-18)31(17-20-7-6-16-35-20)23(33)14-13-22(32)29-21-8-4-5-15-28-21/h4-5,8-12,15,20,24H,6-7,13-14,16-17H2,1-3H3,(H,30,34)(H,28,29,32)
InChIKeyWNCNNZZBFNXVBE-UHFFFAOYSA-N
MW484.57 g/mol
LogP3.60
Rot. Bonds9

About N'-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide

N'-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide (PubChem CID 3205000) has the molecular formula C26H33FN4O4 and a molecular weight of 484.57 g/mol. Its IUPAC name is N'-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide
PubChem CID3205000
Molecular FormulaC26H33FN4O4
Molecular Weight484.57 g/mol
Exact Mass484.25
IUPAC NameN'-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide
SMILESCC(C)(C)NC(=O)C(c1ccc(F)cc1)N(CC1CCCO1)C(=O)CCC(=O)Nc1ccccn1
InChIInChI=1S/C26H33FN4O4/c1-26(2,3)30-25(34)24(18-9-11-19(27)12-10-18)31(17-20-7-6-16-35-20)23(33)14-13-22(32)29-21-8-4-5-15-28-21/h4-5,8-12,15,20,24H,6-7,13-14,16-17H2,1-3H3,(H,30,34)(H,28,29,32)
InChIKeyWNCNNZZBFNXVBE-UHFFFAOYSA-N
XLogP3.60
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide (CID 3205000) is N'-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide is CC(C)(C)NC(=O)C(c1ccc(F)cc1)N(CC1CCCO1)C(=O)CCC(=O)Nc1ccccn1.
What is the InChIKey of N'-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide?
The InChIKey is WNCNNZZBFNXVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O4/c1-26(2,3)30-25(34)24(18-9-11-19(27)12-10-18)31(17-20-7-6-16-35-20)23(33)14-13-22(32)29-21-8-4-5-15-28-21/h4-5,8-12,15,20,24H,6-7,13-14,16-17H2,1-3H3,(H,30,34)(H,28,29,32).
What are the key properties of N'-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide?
N'-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide has a molecular weight of 484.57 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 3205000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).