4-(1-butan-2-yl-5-methylidene-1,2,4-triazol-4-yl)-N-[3-[4-[2-[(1S)-3-(2,4-difluorophenyl)cyclopentyl]ethyl]phenyl]propyl]-N-propylaniline

C38H48F2N4 — CID 139394702

About 4-(1-butan-2-yl-5-methylidene-1,2,4-triazol-4-yl)-N-[3-[4-[2-[(1S)-3-(2,4-difluorophenyl)cyclopentyl]ethyl]phenyl]propyl]-N-propylaniline

4-(1-butan-2-yl-5-methylidene-1,2,4-triazol-4-yl)-N-[3-[4-[2-[(1S)-3-(2,4-difluorophenyl)cyclopentyl]ethyl]phenyl]propyl]-N-propylaniline (PubChem CID 139394702) has the molecular formula C38H48F2N4 and a molecular weight of 598.83 g/mol. Its IUPAC name is 4-(1-butan-2-yl-5-methylidene-1,2,4-triazol-4-yl)-N-[3-[4-[2-[(1S)-3-(2,4-difluorophenyl)cyclopentyl]ethyl]phenyl]propyl]-N-propylaniline.

Molecular Properties

• Compound Name: 4-(1-butan-2-yl-5-methylidene-1,2,4-triazol-4-yl)-N-[3-[4-[2-[(1S)-3-(2,4-difluorophenyl)cyclopentyl]ethyl]phenyl]propyl]-N-propylaniline
• PubChem CID: 139394702
• Molecular Formula: C38H48F2N4
• Molecular Weight: 598.83 g/mol
• Exact Mass: 598.38
• IUPAC Name: 4-(1-butan-2-yl-5-methylidene-1,2,4-triazol-4-yl)-N-[3-[4-[2-[(1S)-3-(2,4-difluorophenyl)cyclopentyl]ethyl]phenyl]propyl]-N-propylaniline
• SMILES: C=C1N(c2ccc(N(CCC)CCCc3ccc(CC[C@@H]4CCC(c5ccc(F)cc5F)C4)cc3)cc2)C=NN1C(C)CC
• InChI: InChI=1S/C38H48F2N4/c1-5-23-42(35-18-20-36(21-19-35)43-27-41-44(29(43)4)28(3)6-2)24-7-8-30-9-11-31(12-10-30)13-14-32-15-16-33(25-32)37-22-17-34(39)26-38(37)40/h9-12,17-22,26-28,32-33H,4-8,13-16,23-25H2,1-3H3/t28?,32-,33?/m1/s1
• InChIKey: HQUPHZXMLXTFIU-ZWHLEPPHSA-N
• XLogP: 9.67
• TPSA: 22.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.83
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1-butan-2-yl-5-methylidene-1,2,4-triazol-4-yl)-N-[3-[4-[2-[(1S)-3-(2,4-difluorophenyl)cyclopentyl]ethyl]phenyl]propyl]-N-propylaniline?

The IUPAC name of 4-(1-butan-2-yl-5-methylidene-1,2,4-triazol-4-yl)-N-[3-[4-[2-[(1S)-3-(2,4-difluorophenyl)cyclopentyl]ethyl]phenyl]propyl]-N-propylaniline (CID 139394702) is 4-(1-butan-2-yl-5-methylidene-1,2,4-triazol-4-yl)-N-[3-[4-[2-[(1S)-3-(2,4-difluorophenyl)cyclopentyl]ethyl]phenyl]propyl]-N-propylaniline.

What is the SMILES notation for 4-(1-butan-2-yl-5-methylidene-1,2,4-triazol-4-yl)-N-[3-[4-[2-[(1S)-3-(2,4-difluorophenyl)cyclopentyl]ethyl]phenyl]propyl]-N-propylaniline?

The canonical SMILES for 4-(1-butan-2-yl-5-methylidene-1,2,4-triazol-4-yl)-N-[3-[4-[2-[(1S)-3-(2,4-difluorophenyl)cyclopentyl]ethyl]phenyl]propyl]-N-propylaniline is C=C1N(c2ccc(N(CCC)CCCc3ccc(CC[C@@H]4CCC(c5ccc(F)cc5F)C4)cc3)cc2)C=NN1C(C)CC.

What is the InChIKey of 4-(1-butan-2-yl-5-methylidene-1,2,4-triazol-4-yl)-N-[3-[4-[2-[(1S)-3-(2,4-difluorophenyl)cyclopentyl]ethyl]phenyl]propyl]-N-propylaniline?

The InChIKey is HQUPHZXMLXTFIU-ZWHLEPPHSA-N. The full InChI is InChI=1S/C38H48F2N4/c1-5-23-42(35-18-20-36(21-19-35)43-27-41-44(29(43)4)28(3)6-2)24-7-8-30-9-11-31(12-10-30)13-14-32-15-16-33(25-32)37-22-17-34(39)26-38(37)40/h9-12,17-22,26-28,32-33H,4-8,13-16,23-25H2,1-3H3/t28?,32-,33?/m1/s1.

What are the key properties of 4-(1-butan-2-yl-5-methylidene-1,2,4-triazol-4-yl)-N-[3-[4-[2-[(1S)-3-(2,4-difluorophenyl)cyclopentyl]ethyl]phenyl]propyl]-N-propylaniline?

4-(1-butan-2-yl-5-methylidene-1,2,4-triazol-4-yl)-N-[3-[4-[2-[(1S)-3-(2,4-difluorophenyl)cyclopentyl]ethyl]phenyl]propyl]-N-propylaniline has a molecular weight of 598.83 g/mol, XLogP of 9.67, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-butan-2-yl-5-methylidene-1,2,4-triazol-4-yl)-N-[3-[4-[2-[(1S)-3-(2,4-difluorophenyl)cyclopentyl]ethyl]phenyl]propyl]-N-propylaniline is sourced from PubChem (CID 139394702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).