(2S)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-N-(3-methylbutyl)propanamide

C24H29FN6O3 — CID 40586575

About (2S)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-N-(3-methylbutyl)propanamide

(2S)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-N-(3-methylbutyl)propanamide (PubChem CID 40586575) has the molecular formula C24H29FN6O3 and a molecular weight of 468.53 g/mol. Its IUPAC name is (2S)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-N-(3-methylbutyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-N-(3-methylbutyl)propanamide
• PubChem CID: 40586575
• Molecular Formula: C24H29FN6O3
• Molecular Weight: 468.53 g/mol
• Exact Mass: 468.23
• IUPAC Name: (2S)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-N-(3-methylbutyl)propanamide
• SMILES: COc1ccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)[C@@H](C)C(=O)NCCC(C)C)cc1
• InChI: InChI=1S/C24H29FN6O3/c1-16(2)13-14-26-24(33)17(3)31(20-9-11-21(34-4)12-10-20)22(32)15-30-28-23(27-29-30)18-5-7-19(25)8-6-18/h5-12,16-17H,13-15H2,1-4H3,(H,26,33)/t17-/m0/s1
• InChIKey: CBMCHSIKRVNVLS-KRWDZBQOSA-N
• XLogP: 3.07
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.53
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-N-(3-methylbutyl)propanamide?

The IUPAC name of (2S)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-N-(3-methylbutyl)propanamide (CID 40586575) is (2S)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-N-(3-methylbutyl)propanamide.

What is the SMILES notation for (2S)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-N-(3-methylbutyl)propanamide?

The canonical SMILES for (2S)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-N-(3-methylbutyl)propanamide is COc1ccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)[C@@H](C)C(=O)NCCC(C)C)cc1.

What is the InChIKey of (2S)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-N-(3-methylbutyl)propanamide?

The InChIKey is CBMCHSIKRVNVLS-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H29FN6O3/c1-16(2)13-14-26-24(33)17(3)31(20-9-11-21(34-4)12-10-20)22(32)15-30-28-23(27-29-30)18-5-7-19(25)8-6-18/h5-12,16-17H,13-15H2,1-4H3,(H,26,33)/t17-/m0/s1.

What are the key properties of (2S)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-N-(3-methylbutyl)propanamide?

(2S)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-N-(3-methylbutyl)propanamide has a molecular weight of 468.53 g/mol, XLogP of 3.07, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 40586575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).