[6-chloro-3-(trifluoromethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate

C35H37Cl2F3N6O2 — CID 91239436

About [6-chloro-3-(trifluoromethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate

[6-chloro-3-(trifluoromethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate (PubChem CID 91239436) has the molecular formula C35H37Cl2F3N6O2 and a molecular weight of 701.62 g/mol. Its IUPAC name is [6-chloro-3-(trifluoromethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: [6-chloro-3-(trifluoromethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate
• PubChem CID: 91239436
• Molecular Formula: C35H37Cl2F3N6O2
• Molecular Weight: 701.62 g/mol
• Exact Mass: 700.23
• IUPAC Name: [6-chloro-3-(trifluoromethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate
• SMILES: Cc1ccc(-c2c(C(F)(F)F)ccc(Cl)c2COC(=O)Nc2ccnc(Nc3ccc(N4CCN(C(C)C)CC4)c(Cl)c3)n2)c(C)c1C
• InChI: InChI=1S/C35H37Cl2F3N6O2/c1-20(2)45-14-16-46(17-15-45)30-11-7-24(18-29(30)37)42-33-41-13-12-31(43-33)44-34(47)48-19-26-28(36)10-9-27(35(38,39)40)32(26)25-8-6-21(3)22(4)23(25)5/h6-13,18,20H,14-17,19H2,1-5H3,(H2,41,42,43,44,47)
• InChIKey: IVJRHGPESQWTNJ-UHFFFAOYSA-N
• XLogP: 9.42
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.62
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-chloro-3-(trifluoromethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate?

The IUPAC name of [6-chloro-3-(trifluoromethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate (CID 91239436) is [6-chloro-3-(trifluoromethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate.

What is the SMILES notation for [6-chloro-3-(trifluoromethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate?

The canonical SMILES for [6-chloro-3-(trifluoromethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate is Cc1ccc(-c2c(C(F)(F)F)ccc(Cl)c2COC(=O)Nc2ccnc(Nc3ccc(N4CCN(C(C)C)CC4)c(Cl)c3)n2)c(C)c1C.

What is the InChIKey of [6-chloro-3-(trifluoromethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate?

The InChIKey is IVJRHGPESQWTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37Cl2F3N6O2/c1-20(2)45-14-16-46(17-15-45)30-11-7-24(18-29(30)37)42-33-41-13-12-31(43-33)44-34(47)48-19-26-28(36)10-9-27(35(38,39)40)32(26)25-8-6-21(3)22(4)23(25)5/h6-13,18,20H,14-17,19H2,1-5H3,(H2,41,42,43,44,47).

What are the key properties of [6-chloro-3-(trifluoromethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate?

[6-chloro-3-(trifluoromethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate has a molecular weight of 701.62 g/mol, XLogP of 9.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-chloro-3-(trifluoromethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 91239436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).