[(3S,4S)-4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-(6-methoxyquinazolin-4-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate

C27H27ClF3N5O4 — CID 69171767

About [(3S,4S)-4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-(6-methoxyquinazolin-4-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate

[(3S,4S)-4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-(6-methoxyquinazolin-4-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate (PubChem CID 69171767) has the molecular formula C27H27ClF3N5O4 and a molecular weight of 577.99 g/mol. Its IUPAC name is [(3S,4S)-4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-(6-methoxyquinazolin-4-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(3S,4S)-4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-(6-methoxyquinazolin-4-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate
• PubChem CID: 69171767
• Molecular Formula: C27H27ClF3N5O4
• Molecular Weight: 577.99 g/mol
• Exact Mass: 577.17
• IUPAC Name: [(3S,4S)-4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-(6-methoxyquinazolin-4-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate
• SMILES: COc1ccc2ncnc(N3C[C@H](NC4CCN(C(=O)c5ccc(Cl)cc5)CC4)[C@@H](OC(=O)C(F)(F)F)C3)c2c1
• InChI: InChI=1S/C27H27ClF3N5O4/c1-39-19-6-7-21-20(12-19)24(33-15-32-21)36-13-22(23(14-36)40-26(38)27(29,30)31)34-18-8-10-35(11-9-18)25(37)16-2-4-17(28)5-3-16/h2-7,12,15,18,22-23,34H,8-11,13-14H2,1H3/t22-,23-/m0/s1
• InChIKey: IBSLHPDVIZEGFA-GOTSBHOMSA-N
• XLogP: 3.85
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.99
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-(6-methoxyquinazolin-4-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [(3S,4S)-4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-(6-methoxyquinazolin-4-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate (CID 69171767) is [(3S,4S)-4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-(6-methoxyquinazolin-4-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(3S,4S)-4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-(6-methoxyquinazolin-4-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(3S,4S)-4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-(6-methoxyquinazolin-4-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate is COc1ccc2ncnc(N3C[C@H](NC4CCN(C(=O)c5ccc(Cl)cc5)CC4)[C@@H](OC(=O)C(F)(F)F)C3)c2c1.

What is the InChIKey of [(3S,4S)-4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-(6-methoxyquinazolin-4-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate?

The InChIKey is IBSLHPDVIZEGFA-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H27ClF3N5O4/c1-39-19-6-7-21-20(12-19)24(33-15-32-21)36-13-22(23(14-36)40-26(38)27(29,30)31)34-18-8-10-35(11-9-18)25(37)16-2-4-17(28)5-3-16/h2-7,12,15,18,22-23,34H,8-11,13-14H2,1H3/t22-,23-/m0/s1.

What are the key properties of [(3S,4S)-4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-(6-methoxyquinazolin-4-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate?

[(3S,4S)-4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-(6-methoxyquinazolin-4-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 577.99 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S)-4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-(6-methoxyquinazolin-4-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69171767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).