N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide

C30H27ClF3N7O2S — CID 66638751

About N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide

N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide (PubChem CID 66638751) has the molecular formula C30H27ClF3N7O2S and a molecular weight of 642.11 g/mol. Its IUPAC name is N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide
• PubChem CID: 66638751
• Molecular Formula: C30H27ClF3N7O2S
• Molecular Weight: 642.11 g/mol
• Exact Mass: 641.16
• IUPAC Name: N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide
• SMILES: Cc1csc(NC(=O)c2cccc(CN3CCN(c4ncccn4)CC3)c2)c1C(=O)NN=Cc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C30H27ClF3N7O2S/c1-19-18-44-28(25(19)27(43)39-37-16-20-6-7-24(31)23(15-20)30(32,33)34)38-26(42)22-5-2-4-21(14-22)17-40-10-12-41(13-11-40)29-35-8-3-9-36-29/h2-9,14-16,18H,10-13,17H2,1H3,(H,38,42)(H,39,43)
• InChIKey: ZTVPNXAQTIMHRP-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 102.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.11
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide?

The IUPAC name of N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide (CID 66638751) is N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide.

What is the SMILES notation for N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide?

The canonical SMILES for N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide is Cc1csc(NC(=O)c2cccc(CN3CCN(c4ncccn4)CC3)c2)c1C(=O)NN=Cc1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide?

The InChIKey is ZTVPNXAQTIMHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF3N7O2S/c1-19-18-44-28(25(19)27(43)39-37-16-20-6-7-24(31)23(15-20)30(32,33)34)38-26(42)22-5-2-4-21(14-22)17-40-10-12-41(13-11-40)29-35-8-3-9-36-29/h2-9,14-16,18H,10-13,17H2,1H3,(H,38,42)(H,39,43).

What are the key properties of N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide?

N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide has a molecular weight of 642.11 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 66638751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).