N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-methyl-2-[1-[[2-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopropyl]acetamide

C44H47FN6O3 — CID 166344311

IUPACN-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-methyl-2-[1-[[2-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopropyl]acetamide
SMILESCOc1cccc(CN(C)C(=O)CC2(CN3CCCC3Cn3cc(Cn4c(-c5ccccc5)cc5ccccc54)nn3)CC2)c1OCc1ccccc1F
InChIInChI=1S/C44H47FN6O3/c1-48(26-34-16-10-20-41(53-2)43(34)54-30-35-15-6-8-18-38(35)45)42(52)25-44(21-22-44)31-49-23-11-17-37(49)29-50-27-36(46-47-50)28-51-39-19-9-7-14-33(39)24-40(51)32-12-4-3-5-13-32/h3-10,12-16,18-20,24,27,37H,11,17,21-23,25-26,28-31H2,1-2H3
InChIKeyXDQZVVIFZWWGBH-UHFFFAOYSA-N
MW726.90 g/mol
LogP7.97
Rot. Bonds15

About N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-methyl-2-[1-[[2-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopropyl]acetamide

N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-methyl-2-[1-[[2-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopropyl]acetamide (PubChem CID 166344311) has the molecular formula C44H47FN6O3 and a molecular weight of 726.90 g/mol. Its IUPAC name is N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-methyl-2-[1-[[2-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopropyl]acetamide.

Molecular Properties

Compound NameN-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-methyl-2-[1-[[2-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopropyl]acetamide
PubChem CID166344311
Molecular FormulaC44H47FN6O3
Molecular Weight726.90 g/mol
Exact Mass726.37
IUPAC NameN-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-methyl-2-[1-[[2-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopropyl]acetamide
SMILESCOc1cccc(CN(C)C(=O)CC2(CN3CCCC3Cn3cc(Cn4c(-c5ccccc5)cc5ccccc54)nn3)CC2)c1OCc1ccccc1F
InChIInChI=1S/C44H47FN6O3/c1-48(26-34-16-10-20-41(53-2)43(34)54-30-35-15-6-8-18-38(35)45)42(52)25-44(21-22-44)31-49-23-11-17-37(49)29-50-27-36(46-47-50)28-51-39-19-9-7-14-33(39)24-40(51)32-12-4-3-5-13-32/h3-10,12-16,18-20,24,27,37H,11,17,21-23,25-26,28-31H2,1-2H3
InChIKeyXDQZVVIFZWWGBH-UHFFFAOYSA-N
XLogP7.97
TPSA77.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.90
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[2-(2-methoxy-4-methylphenoxy)phenyl]methyl]-N-methyl-5-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]furan-2-carboxamide
CID 166345082
2-[1-[[2-[[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopropyl]-1-[2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]ethanone
CID 166352432
2-chloro-N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-methylpropanamide
CID 146098683
1-(1-ethylpyrrolidin-2-yl)-N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]methanamine;dihydrochloride
CID 172886980
N-[(2-ethoxy-3-methoxyphenyl)methyl]-N,1-dimethyl-5-phenylpyrrole-2-carboxamide
CID 77090153
N-[(2-fluorophenyl)methyl]-2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-N-methylacetamide
CID 55827853
methyl (2S)-1-[[1-(2-naphthalen-1-yloxyethyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylate
CID 139015122
[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methanol
CID 2987070
[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methanamine
CID 20987842
2-[(2S)-2-[6-[(2-methoxyphenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-N,N-dimethylacetamide
CID 95818195
N-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-(2-methoxyphenoxy)-N-methylacetamide
CID 42381909
[(2R)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 104794526

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-methyl-2-[1-[[2-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopropyl]acetamide?
The IUPAC name of N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-methyl-2-[1-[[2-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopropyl]acetamide (CID 166344311) is N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-methyl-2-[1-[[2-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopropyl]acetamide.
What is the SMILES notation for N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-methyl-2-[1-[[2-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopropyl]acetamide?
The canonical SMILES for N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-methyl-2-[1-[[2-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopropyl]acetamide is COc1cccc(CN(C)C(=O)CC2(CN3CCCC3Cn3cc(Cn4c(-c5ccccc5)cc5ccccc54)nn3)CC2)c1OCc1ccccc1F.
What is the InChIKey of N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-methyl-2-[1-[[2-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopropyl]acetamide?
The InChIKey is XDQZVVIFZWWGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47FN6O3/c1-48(26-34-16-10-20-41(53-2)43(34)54-30-35-15-6-8-18-38(35)45)42(52)25-44(21-22-44)31-49-23-11-17-37(49)29-50-27-36(46-47-50)28-51-39-19-9-7-14-33(39)24-40(51)32-12-4-3-5-13-32/h3-10,12-16,18-20,24,27,37H,11,17,21-23,25-26,28-31H2,1-2H3.
What are the key properties of N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-methyl-2-[1-[[2-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopropyl]acetamide?
N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-methyl-2-[1-[[2-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopropyl]acetamide has a molecular weight of 726.90 g/mol, XLogP of 7.97, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-methyl-2-[1-[[2-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopropyl]acetamide is sourced from PubChem (CID 166344311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).