benzyl N-[6-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-5-[[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoyl]amino]-6-oxohexyl]carbamate

C45H45F4N3O9 — CID 90062010

IUPACbenzyl N-[6-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-5-[[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoyl]amino]-6-oxohexyl]carbamate
SMILESCOc1ccc(COCCOc2ccc(C(=O)NC(CCCCNC(=O)OCc3ccccc3)C(=O)c3ccc(OC)c(-c4ccc(F)c(C(F)(F)F)c4)n3)cc2OC)cc1
InChIInChI=1S/C45H45F4N3O9/c1-56-33-16-12-30(13-17-33)27-59-23-24-60-38-20-15-32(26-40(38)58-3)43(54)52-36(11-7-8-22-50-44(55)61-28-29-9-5-4-6-10-29)42(53)37-19-21-39(57-2)41(51-37)31-14-18-35(46)34(25-31)45(47,48)49/h4-6,9-10,12-21,25-26,36H,7-8,11,22-24,27-28H2,1-3H3,(H,50,55)(H,52,54)
InChIKeyBZHGWZPIOWQHJV-UHFFFAOYSA-N
MW847.86 g/mol
LogP8.61
Rot. Bonds21

About benzyl N-[6-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-5-[[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoyl]amino]-6-oxohexyl]carbamate

benzyl N-[6-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-5-[[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoyl]amino]-6-oxohexyl]carbamate (PubChem CID 90062010) has the molecular formula C45H45F4N3O9 and a molecular weight of 847.86 g/mol. Its IUPAC name is benzyl N-[6-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-5-[[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoyl]amino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[6-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-5-[[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoyl]amino]-6-oxohexyl]carbamate
PubChem CID90062010
Molecular FormulaC45H45F4N3O9
Molecular Weight847.86 g/mol
Exact Mass847.31
IUPAC Namebenzyl N-[6-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-5-[[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoyl]amino]-6-oxohexyl]carbamate
SMILESCOc1ccc(COCCOc2ccc(C(=O)NC(CCCCNC(=O)OCc3ccccc3)C(=O)c3ccc(OC)c(-c4ccc(F)c(C(F)(F)F)c4)n3)cc2OC)cc1
InChIInChI=1S/C45H45F4N3O9/c1-56-33-16-12-30(13-17-33)27-59-23-24-60-38-20-15-32(26-40(38)58-3)43(54)52-36(11-7-8-22-50-44(55)61-28-29-9-5-4-6-10-29)42(53)37-19-21-39(57-2)41(51-37)31-14-18-35(46)34(25-31)45(47,48)49/h4-6,9-10,12-21,25-26,36H,7-8,11,22-24,27-28H2,1-3H3,(H,50,55)(H,52,54)
InChIKeyBZHGWZPIOWQHJV-UHFFFAOYSA-N
XLogP8.61
TPSA143.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.86
LogP ≤ 58.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl N-[6-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-5-[[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoyl]amino]-6-oxohexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-5-[[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoyl]amino]-6-oxohexyl]carbamate?
The IUPAC name of benzyl N-[6-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-5-[[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoyl]amino]-6-oxohexyl]carbamate (CID 90062010) is benzyl N-[6-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-5-[[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoyl]amino]-6-oxohexyl]carbamate.
What is the SMILES notation for benzyl N-[6-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-5-[[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoyl]amino]-6-oxohexyl]carbamate?
The canonical SMILES for benzyl N-[6-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-5-[[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoyl]amino]-6-oxohexyl]carbamate is COc1ccc(COCCOc2ccc(C(=O)NC(CCCCNC(=O)OCc3ccccc3)C(=O)c3ccc(OC)c(-c4ccc(F)c(C(F)(F)F)c4)n3)cc2OC)cc1.
What is the InChIKey of benzyl N-[6-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-5-[[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoyl]amino]-6-oxohexyl]carbamate?
The InChIKey is BZHGWZPIOWQHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45F4N3O9/c1-56-33-16-12-30(13-17-33)27-59-23-24-60-38-20-15-32(26-40(38)58-3)43(54)52-36(11-7-8-22-50-44(55)61-28-29-9-5-4-6-10-29)42(53)37-19-21-39(57-2)41(51-37)31-14-18-35(46)34(25-31)45(47,48)49/h4-6,9-10,12-21,25-26,36H,7-8,11,22-24,27-28H2,1-3H3,(H,50,55)(H,52,54).
What are the key properties of benzyl N-[6-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-5-[[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoyl]amino]-6-oxohexyl]carbamate?
benzyl N-[6-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-5-[[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoyl]amino]-6-oxohexyl]carbamate has a molecular weight of 847.86 g/mol, XLogP of 8.61, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-5-[[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoyl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 90062010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).