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

C36H37F4N5O2 — CID 67702360

IUPACN-[(2R)-2-[acetyl-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]amino]-3-(1H-indol-3-yl)propyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCC(=O)N(Cc1ccccc1C(F)(F)F)C[C@@H](Cc1c[nH]c2ccccc12)N(C(C)=O)N1CCC(c2c[nH]c3ccc(F)cc23)CC1
InChIInChI=1S/C36H37F4N5O2/c1-23(46)43(21-26-7-3-5-9-33(26)36(38,39)40)22-29(17-27-19-41-34-10-6-4-8-30(27)34)45(24(2)47)44-15-13-25(14-16-44)32-20-42-35-12-11-28(37)18-31(32)35/h3-12,18-20,25,29,41-42H,13-17,21-22H2,1-2H3/t29-/m1/s1
InChIKeyVCKDTOYPAULOHQ-GDLZYMKVSA-N
MW647.72 g/mol
LogP7.41
Rot. Bonds9

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

N-[(2R)-2-[acetyl-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]amino]-3-(1H-indol-3-yl)propyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 67702360) has the molecular formula C36H37F4N5O2 and a molecular weight of 647.72 g/mol. Its IUPAC name is N-[(2R)-2-[acetyl-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]amino]-3-(1H-indol-3-yl)propyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[(2R)-2-[acetyl-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]amino]-3-(1H-indol-3-yl)propyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID67702360
Molecular FormulaC36H37F4N5O2
Molecular Weight647.72 g/mol
Exact Mass647.29
IUPAC NameN-[(2R)-2-[acetyl-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]amino]-3-(1H-indol-3-yl)propyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCC(=O)N(Cc1ccccc1C(F)(F)F)C[C@@H](Cc1c[nH]c2ccccc12)N(C(C)=O)N1CCC(c2c[nH]c3ccc(F)cc23)CC1
InChIInChI=1S/C36H37F4N5O2/c1-23(46)43(21-26-7-3-5-9-33(26)36(38,39)40)22-29(17-27-19-41-34-10-6-4-8-30(27)34)45(24(2)47)44-15-13-25(14-16-44)32-20-42-35-12-11-28(37)18-31(32)35/h3-12,18-20,25,29,41-42H,13-17,21-22H2,1-2H3/t29-/m1/s1
InChIKeyVCKDTOYPAULOHQ-GDLZYMKVSA-N
XLogP7.41
TPSA75.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.72
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[acetyl-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]amino]-3-(1H-indol-3-yl)propyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of N-[(2R)-2-[acetyl-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]amino]-3-(1H-indol-3-yl)propyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide (CID 67702360) is N-[(2R)-2-[acetyl-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]amino]-3-(1H-indol-3-yl)propyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for N-[(2R)-2-[acetyl-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]amino]-3-(1H-indol-3-yl)propyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for N-[(2R)-2-[acetyl-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]amino]-3-(1H-indol-3-yl)propyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide is CC(=O)N(Cc1ccccc1C(F)(F)F)C[C@@H](Cc1c[nH]c2ccccc12)N(C(C)=O)N1CCC(c2c[nH]c3ccc(F)cc23)CC1.
What is the InChIKey of N-[(2R)-2-[acetyl-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]amino]-3-(1H-indol-3-yl)propyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is VCKDTOYPAULOHQ-GDLZYMKVSA-N. The full InChI is InChI=1S/C36H37F4N5O2/c1-23(46)43(21-26-7-3-5-9-33(26)36(38,39)40)22-29(17-27-19-41-34-10-6-4-8-30(27)34)45(24(2)47)44-15-13-25(14-16-44)32-20-42-35-12-11-28(37)18-31(32)35/h3-12,18-20,25,29,41-42H,13-17,21-22H2,1-2H3/t29-/m1/s1.
What are the key properties of N-[(2R)-2-[acetyl-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]amino]-3-(1H-indol-3-yl)propyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide?
N-[(2R)-2-[acetyl-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]amino]-3-(1H-indol-3-yl)propyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 647.72 g/mol, XLogP of 7.41, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[acetyl-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]amino]-3-(1H-indol-3-yl)propyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 67702360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).