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

C28H26ClF6N5O4 — CID 87722399

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

[(3S,4S)-4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate (PubChem CID 87722399) has the molecular formula C28H26ClF6N5O4 and a molecular weight of 645.99 g/mol. Its IUPAC name is [(3S,4S)-4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-[6-methoxy-2-(trifluoromethyl)quinazolin-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-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate
• PubChem CID: 87722399
• Molecular Formula: C28H26ClF6N5O4
• Molecular Weight: 645.99 g/mol
• Exact Mass: 645.16
• IUPAC Name: [(3S,4S)-4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate
• SMILES: COc1ccc2nc(C(F)(F)F)nc(N3C[C@H](NC4CCN(C(=O)c5ccc(Cl)cc5)CC4)[C@@H](OC(=O)C(F)(F)F)C3)c2c1
• InChI: InChI=1S/C28H26ClF6N5O4/c1-43-18-6-7-20-19(12-18)23(38-25(37-20)27(30,31)32)40-13-21(22(14-40)44-26(42)28(33,34)35)36-17-8-10-39(11-9-17)24(41)15-2-4-16(29)5-3-15/h2-7,12,17,21-22,36H,8-11,13-14H2,1H3/t21-,22-/m0/s1
• InChIKey: KIRIGMXJNGNROC-VXKWHMMOSA-N
• XLogP: 4.87
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.99
LogP ≤ 5	4.87
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-methoxy-2-(trifluoromethyl)quinazolin-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-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate (CID 87722399) is [(3S,4S)-4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-[6-methoxy-2-(trifluoromethyl)quinazolin-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-methoxy-2-(trifluoromethyl)quinazolin-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-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate is COc1ccc2nc(C(F)(F)F)nc(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-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate?

The InChIKey is KIRIGMXJNGNROC-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H26ClF6N5O4/c1-43-18-6-7-20-19(12-18)23(38-25(37-20)27(30,31)32)40-13-21(22(14-40)44-26(42)28(33,34)35)36-17-8-10-39(11-9-17)24(41)15-2-4-16(29)5-3-15/h2-7,12,17,21-22,36H,8-11,13-14H2,1H3/t21-,22-/m0/s1.

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

[(3S,4S)-4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 645.99 g/mol, XLogP of 4.87, 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-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87722399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).