2-[(4-tert-butylphenyl)methoxy]-5-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-6-methylpyridine-3-carbonitrile

C28H29Cl2N5O2 — CID 163231428

About 2-[(4-tert-butylphenyl)methoxy]-5-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-6-methylpyridine-3-carbonitrile

2-[(4-tert-butylphenyl)methoxy]-5-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-6-methylpyridine-3-carbonitrile (PubChem CID 163231428) has the molecular formula C28H29Cl2N5O2 and a molecular weight of 538.48 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methoxy]-5-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-6-methylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[(4-tert-butylphenyl)methoxy]-5-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-6-methylpyridine-3-carbonitrile
• PubChem CID: 163231428
• Molecular Formula: C28H29Cl2N5O2
• Molecular Weight: 538.48 g/mol
• Exact Mass: 537.17
• IUPAC Name: 2-[(4-tert-butylphenyl)methoxy]-5-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-6-methylpyridine-3-carbonitrile
• SMILES: Cc1nc(OCc2ccc(C(C)(C)C)cc2)c(C#N)cc1C(=O)N1CCN(c2ncc(Cl)cc2Cl)CC1
• InChI: InChI=1S/C28H29Cl2N5O2/c1-18-23(27(36)35-11-9-34(10-12-35)25-24(30)14-22(29)16-32-25)13-20(15-31)26(33-18)37-17-19-5-7-21(8-6-19)28(2,3)4/h5-8,13-14,16H,9-12,17H2,1-4H3
• InChIKey: NUSDSLMVHRNQCS-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 82.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.48
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methoxy]-5-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-6-methylpyridine-3-carbonitrile?

The IUPAC name of 2-[(4-tert-butylphenyl)methoxy]-5-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-6-methylpyridine-3-carbonitrile (CID 163231428) is 2-[(4-tert-butylphenyl)methoxy]-5-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-6-methylpyridine-3-carbonitrile.

What is the SMILES notation for 2-[(4-tert-butylphenyl)methoxy]-5-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-6-methylpyridine-3-carbonitrile?

The canonical SMILES for 2-[(4-tert-butylphenyl)methoxy]-5-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-6-methylpyridine-3-carbonitrile is Cc1nc(OCc2ccc(C(C)(C)C)cc2)c(C#N)cc1C(=O)N1CCN(c2ncc(Cl)cc2Cl)CC1.

What is the InChIKey of 2-[(4-tert-butylphenyl)methoxy]-5-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-6-methylpyridine-3-carbonitrile?

The InChIKey is NUSDSLMVHRNQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N5O2/c1-18-23(27(36)35-11-9-34(10-12-35)25-24(30)14-22(29)16-32-25)13-20(15-31)26(33-18)37-17-19-5-7-21(8-6-19)28(2,3)4/h5-8,13-14,16H,9-12,17H2,1-4H3.

What are the key properties of 2-[(4-tert-butylphenyl)methoxy]-5-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-6-methylpyridine-3-carbonitrile?

2-[(4-tert-butylphenyl)methoxy]-5-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-6-methylpyridine-3-carbonitrile has a molecular weight of 538.48 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-tert-butylphenyl)methoxy]-5-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 163231428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).