2-amino-N-[1-[[1-[1-(2-fluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide

C31H39FN6O4 — CID 20710945

IUPAC2-amino-N-[1-[[1-[1-(2-fluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
SMILESCC1CCN(C(=O)C(c2ccccc2F)n2cnc(NC(=O)C(COCc3ccccc3)NC(=O)C(C)(C)N)c2)CC1
InChIInChI=1S/C31H39FN6O4/c1-21-13-15-37(16-14-21)29(40)27(23-11-7-8-12-24(23)32)38-17-26(34-20-38)36-28(39)25(35-30(41)31(2,3)33)19-42-18-22-9-5-4-6-10-22/h4-12,17,20-21,25,27H,13-16,18-19,33H2,1-3H3,(H,35,41)(H,36,39)
InChIKeyDWEIMBYSZZEHIY-UHFFFAOYSA-N
MW578.69 g/mol
LogP3.25
Rot. Bonds11

About 2-amino-N-[1-[[1-[1-(2-fluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide

2-amino-N-[1-[[1-[1-(2-fluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide (PubChem CID 20710945) has the molecular formula C31H39FN6O4 and a molecular weight of 578.69 g/mol. Its IUPAC name is 2-amino-N-[1-[[1-[1-(2-fluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-amino-N-[1-[[1-[1-(2-fluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
PubChem CID20710945
Molecular FormulaC31H39FN6O4
Molecular Weight578.69 g/mol
Exact Mass578.30
IUPAC Name2-amino-N-[1-[[1-[1-(2-fluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
SMILESCC1CCN(C(=O)C(c2ccccc2F)n2cnc(NC(=O)C(COCc3ccccc3)NC(=O)C(C)(C)N)c2)CC1
InChIInChI=1S/C31H39FN6O4/c1-21-13-15-37(16-14-21)29(40)27(23-11-7-8-12-24(23)32)38-17-26(34-20-38)36-28(39)25(35-30(41)31(2,3)33)19-42-18-22-9-5-4-6-10-22/h4-12,17,20-21,25,27H,13-16,18-19,33H2,1-3H3,(H,35,41)(H,36,39)
InChIKeyDWEIMBYSZZEHIY-UHFFFAOYSA-N
XLogP3.25
TPSA131.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.69
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-amino-N-[1-[[1-[1-(2-fluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[[1-[1-(2-fluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?
The IUPAC name of 2-amino-N-[1-[[1-[1-(2-fluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide (CID 20710945) is 2-amino-N-[1-[[1-[1-(2-fluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide.
What is the SMILES notation for 2-amino-N-[1-[[1-[1-(2-fluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?
The canonical SMILES for 2-amino-N-[1-[[1-[1-(2-fluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide is CC1CCN(C(=O)C(c2ccccc2F)n2cnc(NC(=O)C(COCc3ccccc3)NC(=O)C(C)(C)N)c2)CC1.
What is the InChIKey of 2-amino-N-[1-[[1-[1-(2-fluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?
The InChIKey is DWEIMBYSZZEHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN6O4/c1-21-13-15-37(16-14-21)29(40)27(23-11-7-8-12-24(23)32)38-17-26(34-20-38)36-28(39)25(35-30(41)31(2,3)33)19-42-18-22-9-5-4-6-10-22/h4-12,17,20-21,25,27H,13-16,18-19,33H2,1-3H3,(H,35,41)(H,36,39).
What are the key properties of 2-amino-N-[1-[[1-[1-(2-fluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?
2-amino-N-[1-[[1-[1-(2-fluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide has a molecular weight of 578.69 g/mol, XLogP of 3.25, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-[[1-[1-(2-fluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 20710945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).