N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]oxane-4-carboxamide;2,2,2-trifluoroacetic acid

C36H38F3N5O5 — CID 23656783

IUPACN-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]oxane-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCOCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H37N5O3.C2HF3O2/c1-41-28-14-11-25(12-15-28)23-39-32(16-13-24-7-3-2-4-8-24)37-38-33(39)31(36-34(40)26-17-19-42-20-18-26)21-27-22-35-30-10-6-5-9-29(27)30;3-2(4,5)1(6)7/h2-12,14-15,22,26,31,35H,13,16-21,23H2,1H3,(H,36,40);(H,6,7)/t31-;/m1./s1
InChIKeyTYJQNAVZIXRGNV-JSSVAETHSA-N
MW677.72 g/mol
LogP6.06
Rot. Bonds11

About N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]oxane-4-carboxamide;2,2,2-trifluoroacetic acid

N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]oxane-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 23656783) has the molecular formula C36H38F3N5O5 and a molecular weight of 677.72 g/mol. Its IUPAC name is N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]oxane-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]oxane-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID23656783
Molecular FormulaC36H38F3N5O5
Molecular Weight677.72 g/mol
Exact Mass677.28
IUPAC NameN-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]oxane-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCOCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H37N5O3.C2HF3O2/c1-41-28-14-11-25(12-15-28)23-39-32(16-13-24-7-3-2-4-8-24)37-38-33(39)31(36-34(40)26-17-19-42-20-18-26)21-27-22-35-30-10-6-5-9-29(27)30;3-2(4,5)1(6)7/h2-12,14-15,22,26,31,35H,13,16-21,23H2,1H3,(H,36,40);(H,6,7)/t31-;/m1./s1
InChIKeyTYJQNAVZIXRGNV-JSSVAETHSA-N
XLogP6.06
TPSA131.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.72
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]cyclohexane-1-carboxamide
CID 59554608
N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 24777944
2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]propanamide
CID 68740263
N-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]ethyl]benzamide;N-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide;N-[(1R)-2-(1H-indol-3-yl)-1-[4-(naphthalen-1-ylmethyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]oxane-4-carboxamide
CID 159936018
2-cyano-N-[2-[[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]amino]-2-oxoethyl]-2-methylpropanamide
CID 162663004
N-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide
CID 59554607
(3R)-N-[1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide
CID 68742460
(E)-N-[2-[[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 162674738
(4S)-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-1,3-diazinane-4-carboxamide
CID 69337166
N-[1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]benzamide
CID 91160343
(2S)-1-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-2-carboxamide
CID 135350272
N-[1-[5-benzyl-4-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide
CID 74963223

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]oxane-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]oxane-4-carboxamide;2,2,2-trifluoroacetic acid (CID 23656783) is N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]oxane-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]oxane-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]oxane-4-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCOCC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]oxane-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is TYJQNAVZIXRGNV-JSSVAETHSA-N. The full InChI is InChI=1S/C34H37N5O3.C2HF3O2/c1-41-28-14-11-25(12-15-28)23-39-32(16-13-24-7-3-2-4-8-24)37-38-33(39)31(36-34(40)26-17-19-42-20-18-26)21-27-22-35-30-10-6-5-9-29(27)30;3-2(4,5)1(6)7/h2-12,14-15,22,26,31,35H,13,16-21,23H2,1H3,(H,36,40);(H,6,7)/t31-;/m1./s1.
What are the key properties of N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]oxane-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]oxane-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 677.72 g/mol, XLogP of 6.06, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]oxane-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23656783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).