N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]benzamide

C27H30FN3O4S — CID 42824466

About N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]benzamide

N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]benzamide (PubChem CID 42824466) has the molecular formula C27H30FN3O4S and a molecular weight of 511.62 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]benzamide
• PubChem CID: 42824466
• Molecular Formula: C27H30FN3O4S
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.19
• IUPAC Name: N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]benzamide
• SMILES: O=C(c1ccccc1)N(Cc1cnc(S(=O)(=O)Cc2ccccc2F)n1CC1CCCO1)CC1CC1
• InChI: InChI=1S/C27H30FN3O4S/c28-25-11-5-4-9-22(25)19-36(33,34)27-29-15-23(31(27)18-24-10-6-14-35-24)17-30(16-20-12-13-20)26(32)21-7-2-1-3-8-21/h1-5,7-9,11,15,20,24H,6,10,12-14,16-19H2
• InChIKey: DWQGFKRDGJZINF-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 81.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]benzamide?

The IUPAC name of N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]benzamide (CID 42824466) is N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]benzamide.

What is the SMILES notation for N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]benzamide?

The canonical SMILES for N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]benzamide is O=C(c1ccccc1)N(Cc1cnc(S(=O)(=O)Cc2ccccc2F)n1CC1CCCO1)CC1CC1.

What is the InChIKey of N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]benzamide?

The InChIKey is DWQGFKRDGJZINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O4S/c28-25-11-5-4-9-22(25)19-36(33,34)27-29-15-23(31(27)18-24-10-6-14-35-24)17-30(16-20-12-13-20)26(32)21-7-2-1-3-8-21/h1-5,7-9,11,15,20,24H,6,10,12-14,16-19H2.

What are the key properties of N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]benzamide?

N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]benzamide has a molecular weight of 511.62 g/mol, XLogP of 4.23, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]benzamide is sourced from PubChem (CID 42824466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).