(3R,4R)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid

C28H30ClF6N5O4 — CID 87721947

About (3R,4R)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid

(3R,4R)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid (PubChem CID 87721947) has the molecular formula C28H30ClF6N5O4 and a molecular weight of 650.02 g/mol. Its IUPAC name is (3R,4R)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3R,4R)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
• PubChem CID: 87721947
• Molecular Formula: C28H30ClF6N5O4
• Molecular Weight: 650.02 g/mol
• Exact Mass: 649.19
• IUPAC Name: (3R,4R)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc2nc(C(F)(F)F)nc(N3C[C@@H](O)[C@H](NC4CCN(Cc5ccc(Cl)cc5)CC4)C3)c2c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H29ClF3N5O2.C2HF3O2/c1-37-19-6-7-21-20(12-19)24(33-25(32-21)26(28,29)30)35-14-22(23(36)15-35)31-18-8-10-34(11-9-18)13-16-2-4-17(27)5-3-16;3-2(4,5)1(6)7/h2-7,12,18,22-23,31,36H,8-11,13-15H2,1H3;(H,6,7)/t22-,23-;/m1./s1
• InChIKey: XWFAIHLCTVABQW-OHIDFYLOSA-N
• XLogP: 4.75
• TPSA: 111.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.02
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid?

The IUPAC name of (3R,4R)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid (CID 87721947) is (3R,4R)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3R,4R)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3R,4R)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid is COc1ccc2nc(C(F)(F)F)nc(N3C[C@@H](O)[C@H](NC4CCN(Cc5ccc(Cl)cc5)CC4)C3)c2c1.O=C(O)C(F)(F)F.

What is the InChIKey of (3R,4R)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid?

The InChIKey is XWFAIHLCTVABQW-OHIDFYLOSA-N. The full InChI is InChI=1S/C26H29ClF3N5O2.C2HF3O2/c1-37-19-6-7-21-20(12-19)24(33-25(32-21)26(28,29)30)35-14-22(23(36)15-35)31-18-8-10-34(11-9-18)13-16-2-4-17(27)5-3-16;3-2(4,5)1(6)7/h2-7,12,18,22-23,31,36H,8-11,13-15H2,1H3;(H,6,7)/t22-,23-;/m1./s1.

What are the key properties of (3R,4R)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid?

(3R,4R)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid has a molecular weight of 650.02 g/mol, XLogP of 4.75, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87721947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).