(2S)-N-[[3-[3-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

C43H45ClF3N3O6 — CID 6697945

About (2S)-N-[[3-[3-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

(2S)-N-[[3-[3-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (PubChem CID 6697945) has the molecular formula C43H45ClF3N3O6 and a molecular weight of 792.30 g/mol. Its IUPAC name is (2S)-N-[[3-[3-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[[3-[3-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
• PubChem CID: 6697945
• Molecular Formula: C43H45ClF3N3O6
• Molecular Weight: 792.30 g/mol
• Exact Mass: 791.29
• IUPAC Name: (2S)-N-[[3-[3-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
• SMILES: O=C(NCc1cccc(-c2cccc([C@@H]3O[C@H](CN4CCC(O)(c5ccc(Cl)cc5)CC4)C[C@H](c4ccc(CO)cc4)O3)c2)c1)[C@@H]1CCCN1C(=O)C(F)(F)F
• InChI: InChI=1S/C43H45ClF3N3O6/c44-35-15-13-34(14-16-35)42(54)17-20-49(21-18-42)26-36-24-38(30-11-9-28(27-51)10-12-30)56-40(55-36)33-7-2-6-32(23-33)31-5-1-4-29(22-31)25-48-39(52)37-8-3-19-50(37)41(53)43(45,46)47/h1-2,4-7,9-16,22-23,36-38,40,51,54H,3,8,17-21,24-27H2,(H,48,52)/t36-,37-,38+,40+/m0/s1
• InChIKey: AHTFBSNSVRRFCN-WEIYBTJCSA-N
• XLogP: 7.20
• TPSA: 111.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.30
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[3-[3-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[[3-[3-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (CID 6697945) is (2S)-N-[[3-[3-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[[3-[3-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[[3-[3-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is O=C(NCc1cccc(-c2cccc([C@@H]3O[C@H](CN4CCC(O)(c5ccc(Cl)cc5)CC4)C[C@H](c4ccc(CO)cc4)O3)c2)c1)[C@@H]1CCCN1C(=O)C(F)(F)F.

What is the InChIKey of (2S)-N-[[3-[3-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?

The InChIKey is AHTFBSNSVRRFCN-WEIYBTJCSA-N. The full InChI is InChI=1S/C43H45ClF3N3O6/c44-35-15-13-34(14-16-35)42(54)17-20-49(21-18-42)26-36-24-38(30-11-9-28(27-51)10-12-30)56-40(55-36)33-7-2-6-32(23-33)31-5-1-4-29(22-31)25-48-39(52)37-8-3-19-50(37)41(53)43(45,46)47/h1-2,4-7,9-16,22-23,36-38,40,51,54H,3,8,17-21,24-27H2,(H,48,52)/t36-,37-,38+,40+/m0/s1.

What are the key properties of (2S)-N-[[3-[3-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?

(2S)-N-[[3-[3-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide has a molecular weight of 792.30 g/mol, XLogP of 7.20, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[3-[3-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 6697945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).