N-[3-[bis(prop-2-enyl)amino]-1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclobutyl]pyrimidine-5-carboxamide

C31H32F3N5O4 — CID 89026374

About N-[3-[bis(prop-2-enyl)amino]-1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclobutyl]pyrimidine-5-carboxamide

N-[3-[bis(prop-2-enyl)amino]-1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclobutyl]pyrimidine-5-carboxamide (PubChem CID 89026374) has the molecular formula C31H32F3N5O4 and a molecular weight of 595.62 g/mol. Its IUPAC name is N-[3-[bis(prop-2-enyl)amino]-1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclobutyl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[bis(prop-2-enyl)amino]-1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclobutyl]pyrimidine-5-carboxamide
• PubChem CID: 89026374
• Molecular Formula: C31H32F3N5O4
• Molecular Weight: 595.62 g/mol
• Exact Mass: 595.24
• IUPAC Name: N-[3-[bis(prop-2-enyl)amino]-1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclobutyl]pyrimidine-5-carboxamide
• SMILES: C=CCN(CC=C)C1CC(NC(=O)c2cncnc2)(C(=O)NCc2ccc(Oc3ccc(OC)cc3C(F)(F)F)cc2)C1
• InChI: InChI=1S/C31H32F3N5O4/c1-4-12-39(13-5-2)23-15-30(16-23,38-28(40)22-18-35-20-36-19-22)29(41)37-17-21-6-8-24(9-7-21)43-27-11-10-25(42-3)14-26(27)31(32,33)34/h4-11,14,18-20,23H,1-2,12-13,15-17H2,3H3,(H,37,41)(H,38,40)
• InChIKey: BIUIRHSCVKGABW-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.62
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[bis(prop-2-enyl)amino]-1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclobutyl]pyrimidine-5-carboxamide?

The IUPAC name of N-[3-[bis(prop-2-enyl)amino]-1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclobutyl]pyrimidine-5-carboxamide (CID 89026374) is N-[3-[bis(prop-2-enyl)amino]-1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclobutyl]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[3-[bis(prop-2-enyl)amino]-1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclobutyl]pyrimidine-5-carboxamide?

The canonical SMILES for N-[3-[bis(prop-2-enyl)amino]-1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclobutyl]pyrimidine-5-carboxamide is C=CCN(CC=C)C1CC(NC(=O)c2cncnc2)(C(=O)NCc2ccc(Oc3ccc(OC)cc3C(F)(F)F)cc2)C1.

What is the InChIKey of N-[3-[bis(prop-2-enyl)amino]-1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclobutyl]pyrimidine-5-carboxamide?

The InChIKey is BIUIRHSCVKGABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O4/c1-4-12-39(13-5-2)23-15-30(16-23,38-28(40)22-18-35-20-36-19-22)29(41)37-17-21-6-8-24(9-7-21)43-27-11-10-25(42-3)14-26(27)31(32,33)34/h4-11,14,18-20,23H,1-2,12-13,15-17H2,3H3,(H,37,41)(H,38,40).

What are the key properties of N-[3-[bis(prop-2-enyl)amino]-1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclobutyl]pyrimidine-5-carboxamide?

N-[3-[bis(prop-2-enyl)amino]-1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclobutyl]pyrimidine-5-carboxamide has a molecular weight of 595.62 g/mol, XLogP of 4.92, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[bis(prop-2-enyl)amino]-1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclobutyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 89026374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).