[(3S,4S)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate

C24H26ClF6N5O2 — CID 87722379

About [(3S,4S)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate

[(3S,4S)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate (PubChem CID 87722379) has the molecular formula C24H26ClF6N5O2 and a molecular weight of 565.95 g/mol. Its IUPAC name is [(3S,4S)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(3S,4S)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate
• PubChem CID: 87722379
• Molecular Formula: C24H26ClF6N5O2
• Molecular Weight: 565.95 g/mol
• Exact Mass: 565.17
• IUPAC Name: [(3S,4S)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate
• SMILES: Cc1cc(C(F)(F)F)nc(N2C[C@H](NC3CCN(Cc4ccc(Cl)cc4)CC3)[C@@H](OC(=O)C(F)(F)F)C2)n1
• InChI: InChI=1S/C24H26ClF6N5O2/c1-14-10-20(23(26,27)28)34-22(32-14)36-12-18(19(13-36)38-21(37)24(29,30)31)33-17-6-8-35(9-7-17)11-15-2-4-16(25)5-3-15/h2-5,10,17-19,33H,6-9,11-13H2,1H3/t18-,19-/m0/s1
• InChIKey: CWGVRVXIQJQTSM-OALUTQOASA-N
• XLogP: 4.37
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.95
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(3S,4S)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate (CID 87722379) is [(3S,4S)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate.

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

The canonical SMILES for [(3S,4S)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate is Cc1cc(C(F)(F)F)nc(N2C[C@H](NC3CCN(Cc4ccc(Cl)cc4)CC3)[C@@H](OC(=O)C(F)(F)F)C2)n1.

What is the InChIKey of [(3S,4S)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate?

The InChIKey is CWGVRVXIQJQTSM-OALUTQOASA-N. The full InChI is InChI=1S/C24H26ClF6N5O2/c1-14-10-20(23(26,27)28)34-22(32-14)36-12-18(19(13-36)38-21(37)24(29,30)31)33-17-6-8-35(9-7-17)11-15-2-4-16(25)5-3-15/h2-5,10,17-19,33H,6-9,11-13H2,1H3/t18-,19-/m0/s1.

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

[(3S,4S)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 565.95 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87722379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).