(2S)-N-tert-butyl-2-(4-chloro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(furan-2-yl)acetamide

C25H24ClFN6O3 — CID 40581244

About (2S)-N-tert-butyl-2-(4-chloro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(furan-2-yl)acetamide

(2S)-N-tert-butyl-2-(4-chloro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(furan-2-yl)acetamide (PubChem CID 40581244) has the molecular formula C25H24ClFN6O3 and a molecular weight of 510.96 g/mol. Its IUPAC name is (2S)-N-tert-butyl-2-(4-chloro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(furan-2-yl)acetamide.

Molecular Properties

• Compound Name: (2S)-N-tert-butyl-2-(4-chloro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(furan-2-yl)acetamide
• PubChem CID: 40581244
• Molecular Formula: C25H24ClFN6O3
• Molecular Weight: 510.96 g/mol
• Exact Mass: 510.16
• IUPAC Name: (2S)-N-tert-butyl-2-(4-chloro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(furan-2-yl)acetamide
• SMILES: CC(C)(C)NC(=O)[C@H](c1ccco1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccc(Cl)cc1
• InChI: InChI=1S/C25H24ClFN6O3/c1-25(2,3)28-24(35)22(20-5-4-14-36-20)33(19-12-8-17(26)9-13-19)21(34)15-32-30-23(29-31-32)16-6-10-18(27)11-7-16/h4-14,22H,15H2,1-3H3,(H,28,35)/t22-/m0/s1
• InChIKey: FWDFYDINJRELCI-QFIPXVFZSA-N
• XLogP: 4.41
• TPSA: 106.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.96
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butyl-2-(4-chloro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(furan-2-yl)acetamide?

The IUPAC name of (2S)-N-tert-butyl-2-(4-chloro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(furan-2-yl)acetamide (CID 40581244) is (2S)-N-tert-butyl-2-(4-chloro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(furan-2-yl)acetamide.

What is the SMILES notation for (2S)-N-tert-butyl-2-(4-chloro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(furan-2-yl)acetamide?

The canonical SMILES for (2S)-N-tert-butyl-2-(4-chloro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(furan-2-yl)acetamide is CC(C)(C)NC(=O)[C@H](c1ccco1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccc(Cl)cc1.

What is the InChIKey of (2S)-N-tert-butyl-2-(4-chloro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(furan-2-yl)acetamide?

The InChIKey is FWDFYDINJRELCI-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H24ClFN6O3/c1-25(2,3)28-24(35)22(20-5-4-14-36-20)33(19-12-8-17(26)9-13-19)21(34)15-32-30-23(29-31-32)16-6-10-18(27)11-7-16/h4-14,22H,15H2,1-3H3,(H,28,35)/t22-/m0/s1.

What are the key properties of (2S)-N-tert-butyl-2-(4-chloro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(furan-2-yl)acetamide?

(2S)-N-tert-butyl-2-(4-chloro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(furan-2-yl)acetamide has a molecular weight of 510.96 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-tert-butyl-2-(4-chloro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(furan-2-yl)acetamide is sourced from PubChem (CID 40581244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).