benzyl N-[2-[2-(6-methoxy-3-pyridinyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[3-hydroxy-4-(2-hydroxyethoxy)phenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate

C35H36F3N3O8 — CID 159139908

IUPACbenzyl N-[2-[2-(6-methoxy-3-pyridinyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[3-hydroxy-4-(2-hydroxyethoxy)phenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate
SMILESCOc1ccc(-c2cc(C(C)(C)NC(=O)OCc3ccccc3)cc(C(O)(CCC(=O)c3ccc(OCCO)c(O)c3)C(F)(F)F)n2)cn1
InChIInChI=1S/C35H36F3N3O8/c1-33(2,41-32(45)49-21-22-7-5-4-6-8-22)25-18-26(24-10-12-31(47-3)39-20-24)40-30(19-25)34(46,35(36,37)38)14-13-27(43)23-9-11-29(28(44)17-23)48-16-15-42/h4-12,17-20,42,44,46H,13-16,21H2,1-3H3,(H,41,45)
InChIKeyLEWFBXJPOFFNST-UHFFFAOYSA-N
MW683.68 g/mol
LogP5.80
Rot. Bonds14

About benzyl N-[2-[2-(6-methoxy-3-pyridinyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[3-hydroxy-4-(2-hydroxyethoxy)phenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate

benzyl N-[2-[2-(6-methoxy-3-pyridinyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[3-hydroxy-4-(2-hydroxyethoxy)phenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate (PubChem CID 159139908) has the molecular formula C35H36F3N3O8 and a molecular weight of 683.68 g/mol. Its IUPAC name is benzyl N-[2-[2-(6-methoxy-3-pyridinyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[3-hydroxy-4-(2-hydroxyethoxy)phenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[2-(6-methoxy-3-pyridinyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[3-hydroxy-4-(2-hydroxyethoxy)phenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate
PubChem CID159139908
Molecular FormulaC35H36F3N3O8
Molecular Weight683.68 g/mol
Exact Mass683.25
IUPAC Namebenzyl N-[2-[2-(6-methoxy-3-pyridinyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[3-hydroxy-4-(2-hydroxyethoxy)phenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate
SMILESCOc1ccc(-c2cc(C(C)(C)NC(=O)OCc3ccccc3)cc(C(O)(CCC(=O)c3ccc(OCCO)c(O)c3)C(F)(F)F)n2)cn1
InChIInChI=1S/C35H36F3N3O8/c1-33(2,41-32(45)49-21-22-7-5-4-6-8-22)25-18-26(24-10-12-31(47-3)39-20-24)40-30(19-25)34(46,35(36,37)38)14-13-27(43)23-9-11-29(28(44)17-23)48-16-15-42/h4-12,17-20,42,44,46H,13-16,21H2,1-3H3,(H,41,45)
InChIKeyLEWFBXJPOFFNST-UHFFFAOYSA-N
XLogP5.80
TPSA160.33 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.68
LogP ≤ 55.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze benzyl N-[2-[2-(6-methoxy-3-pyridinyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[3-hydroxy-4-(2-hydroxyethoxy)phenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate with MolForge

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Related Compounds

4-[1-(2,2-diphenylethyl)piperidin-4-yl]oxy-3-methoxy-N-(2-pyridin-2-ylethyl)benzamide;bis(2,2,2-trifluoroacetic acid)
CID 45488408
1-[4-[3-[4-[(4-Fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 44271554
N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 22048416
N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-2-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid
CID 22048442
N-[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]-6-(3-fluorophenyl)pyridine-3-carboxamide
CID 59744007
N-[2-[6-(2-fluoro-4-pyridinyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90062227
[(3R,4R)-3,4-dihydroxy-4-(2-pyridyl)-1-piperidyl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
CID 117800721
benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]propan-2-yl]-4-pyridinyl]-1-hydroxypropan-2-yl]carbamate
CID 117924019
tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[[6-(2-hydroxyethoxy)-5-methoxypyridine-3-carbonyl]amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate
CID 117924030
benzyl N-[2-[2-(3-cyano-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4-pyridinyl]propan-2-yl]carbamate
CID 117924195
N-[2-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)pyridin-2-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 117924316
4-cyclopropyloxy-N-[2-[4-[2-(ethylamino)propan-2-yl]-6-(4-fluorophenyl)pyridin-2-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxybenzamide
CID 117924331

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[2-(6-methoxy-3-pyridinyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[3-hydroxy-4-(2-hydroxyethoxy)phenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[2-[2-(6-methoxy-3-pyridinyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[3-hydroxy-4-(2-hydroxyethoxy)phenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate (CID 159139908) is benzyl N-[2-[2-(6-methoxy-3-pyridinyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[3-hydroxy-4-(2-hydroxyethoxy)phenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[2-[2-(6-methoxy-3-pyridinyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[3-hydroxy-4-(2-hydroxyethoxy)phenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[2-[2-(6-methoxy-3-pyridinyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[3-hydroxy-4-(2-hydroxyethoxy)phenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate is COc1ccc(-c2cc(C(C)(C)NC(=O)OCc3ccccc3)cc(C(O)(CCC(=O)c3ccc(OCCO)c(O)c3)C(F)(F)F)n2)cn1.
What is the InChIKey of benzyl N-[2-[2-(6-methoxy-3-pyridinyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[3-hydroxy-4-(2-hydroxyethoxy)phenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate?
The InChIKey is LEWFBXJPOFFNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N3O8/c1-33(2,41-32(45)49-21-22-7-5-4-6-8-22)25-18-26(24-10-12-31(47-3)39-20-24)40-30(19-25)34(46,35(36,37)38)14-13-27(43)23-9-11-29(28(44)17-23)48-16-15-42/h4-12,17-20,42,44,46H,13-16,21H2,1-3H3,(H,41,45).
What are the key properties of benzyl N-[2-[2-(6-methoxy-3-pyridinyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[3-hydroxy-4-(2-hydroxyethoxy)phenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate?
benzyl N-[2-[2-(6-methoxy-3-pyridinyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[3-hydroxy-4-(2-hydroxyethoxy)phenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate has a molecular weight of 683.68 g/mol, XLogP of 5.80, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[2-(6-methoxy-3-pyridinyl)-6-[1,1,1-trifluoro-2-hydroxy-5-[3-hydroxy-4-(2-hydroxyethoxy)phenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate is sourced from PubChem (CID 159139908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).