N-(3-bromo-5-methylphenyl)-4-[4-(3,4-difluoro-5-methoxyphenyl)triazol-1-yl]-5-hydroxy-N-[(1S,2S)-2-hydroxycyclobutyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide

C28H31BrF2N4O7 — CID 169321992

IUPACN-(3-bromo-5-methylphenyl)-4-[4-(3,4-difluoro-5-methoxyphenyl)triazol-1-yl]-5-hydroxy-N-[(1S,2S)-2-hydroxycyclobutyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide
SMILESCOc1cc(-c2cn(C3C(O)C(CO)OC(C(=O)N(c4cc(C)cc(Br)c4)[C@H]4CC[C@@H]4O)C3OC)nn2)cc(F)c1F
InChIInChI=1S/C28H31BrF2N4O7/c1-13-6-15(29)10-16(7-13)35(19-4-5-20(19)37)28(39)27-26(41-3)24(25(38)22(12-36)42-27)34-11-18(32-33-34)14-8-17(30)23(31)21(9-14)40-2/h6-11,19-20,22,24-27,36-38H,4-5,12H2,1-3H3/t19-,20-,22?,24?,25?,26?,27?/m0/s1
InChIKeyVHCYWIZKGBIEIL-AVUAKCKRSA-N
MW653.48 g/mol
LogP2.54
Rot. Bonds8

About N-(3-bromo-5-methylphenyl)-4-[4-(3,4-difluoro-5-methoxyphenyl)triazol-1-yl]-5-hydroxy-N-[(1S,2S)-2-hydroxycyclobutyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide

N-(3-bromo-5-methylphenyl)-4-[4-(3,4-difluoro-5-methoxyphenyl)triazol-1-yl]-5-hydroxy-N-[(1S,2S)-2-hydroxycyclobutyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide (PubChem CID 169321992) has the molecular formula C28H31BrF2N4O7 and a molecular weight of 653.48 g/mol. Its IUPAC name is N-(3-bromo-5-methylphenyl)-4-[4-(3,4-difluoro-5-methoxyphenyl)triazol-1-yl]-5-hydroxy-N-[(1S,2S)-2-hydroxycyclobutyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-5-methylphenyl)-4-[4-(3,4-difluoro-5-methoxyphenyl)triazol-1-yl]-5-hydroxy-N-[(1S,2S)-2-hydroxycyclobutyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide
PubChem CID169321992
Molecular FormulaC28H31BrF2N4O7
Molecular Weight653.48 g/mol
Exact Mass652.13
IUPAC NameN-(3-bromo-5-methylphenyl)-4-[4-(3,4-difluoro-5-methoxyphenyl)triazol-1-yl]-5-hydroxy-N-[(1S,2S)-2-hydroxycyclobutyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide
SMILESCOc1cc(-c2cn(C3C(O)C(CO)OC(C(=O)N(c4cc(C)cc(Br)c4)[C@H]4CC[C@@H]4O)C3OC)nn2)cc(F)c1F
InChIInChI=1S/C28H31BrF2N4O7/c1-13-6-15(29)10-16(7-13)35(19-4-5-20(19)37)28(39)27-26(41-3)24(25(38)22(12-36)42-27)34-11-18(32-33-34)14-8-17(30)23(31)21(9-14)40-2/h6-11,19-20,22,24-27,36-38H,4-5,12H2,1-3H3/t19-,20-,22?,24?,25?,26?,27?/m0/s1
InChIKeyVHCYWIZKGBIEIL-AVUAKCKRSA-N
XLogP2.54
TPSA139.40 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.48
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-methylphenyl)-4-[4-(3,4-difluoro-5-methoxyphenyl)triazol-1-yl]-5-hydroxy-N-[(1S,2S)-2-hydroxycyclobutyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide?
The IUPAC name of N-(3-bromo-5-methylphenyl)-4-[4-(3,4-difluoro-5-methoxyphenyl)triazol-1-yl]-5-hydroxy-N-[(1S,2S)-2-hydroxycyclobutyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide (CID 169321992) is N-(3-bromo-5-methylphenyl)-4-[4-(3,4-difluoro-5-methoxyphenyl)triazol-1-yl]-5-hydroxy-N-[(1S,2S)-2-hydroxycyclobutyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide.
What is the SMILES notation for N-(3-bromo-5-methylphenyl)-4-[4-(3,4-difluoro-5-methoxyphenyl)triazol-1-yl]-5-hydroxy-N-[(1S,2S)-2-hydroxycyclobutyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide?
The canonical SMILES for N-(3-bromo-5-methylphenyl)-4-[4-(3,4-difluoro-5-methoxyphenyl)triazol-1-yl]-5-hydroxy-N-[(1S,2S)-2-hydroxycyclobutyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide is COc1cc(-c2cn(C3C(O)C(CO)OC(C(=O)N(c4cc(C)cc(Br)c4)[C@H]4CC[C@@H]4O)C3OC)nn2)cc(F)c1F.
What is the InChIKey of N-(3-bromo-5-methylphenyl)-4-[4-(3,4-difluoro-5-methoxyphenyl)triazol-1-yl]-5-hydroxy-N-[(1S,2S)-2-hydroxycyclobutyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide?
The InChIKey is VHCYWIZKGBIEIL-AVUAKCKRSA-N. The full InChI is InChI=1S/C28H31BrF2N4O7/c1-13-6-15(29)10-16(7-13)35(19-4-5-20(19)37)28(39)27-26(41-3)24(25(38)22(12-36)42-27)34-11-18(32-33-34)14-8-17(30)23(31)21(9-14)40-2/h6-11,19-20,22,24-27,36-38H,4-5,12H2,1-3H3/t19-,20-,22?,24?,25?,26?,27?/m0/s1.
What are the key properties of N-(3-bromo-5-methylphenyl)-4-[4-(3,4-difluoro-5-methoxyphenyl)triazol-1-yl]-5-hydroxy-N-[(1S,2S)-2-hydroxycyclobutyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide?
N-(3-bromo-5-methylphenyl)-4-[4-(3,4-difluoro-5-methoxyphenyl)triazol-1-yl]-5-hydroxy-N-[(1S,2S)-2-hydroxycyclobutyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide has a molecular weight of 653.48 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-methylphenyl)-4-[4-(3,4-difluoro-5-methoxyphenyl)triazol-1-yl]-5-hydroxy-N-[(1S,2S)-2-hydroxycyclobutyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide is sourced from PubChem (CID 169321992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).