N-[(2R)-1-[acetyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]acetamide

C36H37ClF3N5O2 — CID 67700783

About N-[(2R)-1-[acetyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]acetamide

N-[(2R)-1-[acetyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]acetamide (PubChem CID 67700783) has the molecular formula C36H37ClF3N5O2 and a molecular weight of 664.17 g/mol. Its IUPAC name is N-[(2R)-1-[acetyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[acetyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]acetamide
• PubChem CID: 67700783
• Molecular Formula: C36H37ClF3N5O2
• Molecular Weight: 664.17 g/mol
• Exact Mass: 663.26
• IUPAC Name: N-[(2R)-1-[acetyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]acetamide
• SMILES: CC(=O)N(Cc1ccccc1C(F)(F)F)C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCC(c2c[nH]c3ccc(Cl)cc23)CC1
• InChI: InChI=1S/C36H37ClF3N5O2/c1-23(46)45(20-25-6-2-4-8-32(25)36(38,39)40)21-28(16-26-18-41-33-9-5-3-7-29(26)33)43-35(47)22-44-14-12-24(13-15-44)31-19-42-34-11-10-27(37)17-30(31)34/h2-11,17-19,24,28,41-42H,12-16,20-22H2,1H3,(H,43,47)/t28-/m1/s1
• InChIKey: SEMTXARIKIEKPH-MUUNZHRXSA-N
• XLogP: 7.28
• TPSA: 84.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.17
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[acetyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]acetamide?

The IUPAC name of N-[(2R)-1-[acetyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]acetamide (CID 67700783) is N-[(2R)-1-[acetyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]acetamide.

What is the SMILES notation for N-[(2R)-1-[acetyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]acetamide?

The canonical SMILES for N-[(2R)-1-[acetyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]acetamide is CC(=O)N(Cc1ccccc1C(F)(F)F)C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCC(c2c[nH]c3ccc(Cl)cc23)CC1.

What is the InChIKey of N-[(2R)-1-[acetyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]acetamide?

The InChIKey is SEMTXARIKIEKPH-MUUNZHRXSA-N. The full InChI is InChI=1S/C36H37ClF3N5O2/c1-23(46)45(20-25-6-2-4-8-32(25)36(38,39)40)21-28(16-26-18-41-33-9-5-3-7-29(26)33)43-35(47)22-44-14-12-24(13-15-44)31-19-42-34-11-10-27(37)17-30(31)34/h2-11,17-19,24,28,41-42H,12-16,20-22H2,1H3,(H,43,47)/t28-/m1/s1.

What are the key properties of N-[(2R)-1-[acetyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]acetamide?

N-[(2R)-1-[acetyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]acetamide has a molecular weight of 664.17 g/mol, XLogP of 7.28, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[acetyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]acetamide is sourced from PubChem (CID 67700783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).