N-(3-bromo-5-cyanophenyl)-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide

C28H29BrFN5O6 — CID 169321998

IUPACN-(3-bromo-5-cyanophenyl)-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide
SMILESCOC1C(C(=O)N(c2cc(Br)cc(C#N)c2)[C@@H]2CCC[C@H]2O)OC(CO)C(O)C1n1cc(-c2cccc(F)c2)nn1
InChIInChI=1S/C28H29BrFN5O6/c1-40-26-24(34-13-20(32-33-34)16-4-2-5-18(30)10-16)25(38)23(14-36)41-27(26)28(39)35(21-6-3-7-22(21)37)19-9-15(12-31)8-17(29)11-19/h2,4-5,8-11,13,21-27,36-38H,3,6-7,14H2,1H3/t21-,22-,23?,24?,25?,26?,27?/m1/s1
InChIKeySXYMVYOLAIAXSI-ZFQJWDNMSA-N
MW630.47 g/mol
LogP2.34
Rot. Bonds7

About N-(3-bromo-5-cyanophenyl)-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide

N-(3-bromo-5-cyanophenyl)-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide (PubChem CID 169321998) has the molecular formula C28H29BrFN5O6 and a molecular weight of 630.47 g/mol. Its IUPAC name is N-(3-bromo-5-cyanophenyl)-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-5-cyanophenyl)-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide
PubChem CID169321998
Molecular FormulaC28H29BrFN5O6
Molecular Weight630.47 g/mol
Exact Mass629.13
IUPAC NameN-(3-bromo-5-cyanophenyl)-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide
SMILESCOC1C(C(=O)N(c2cc(Br)cc(C#N)c2)[C@@H]2CCC[C@H]2O)OC(CO)C(O)C1n1cc(-c2cccc(F)c2)nn1
InChIInChI=1S/C28H29BrFN5O6/c1-40-26-24(34-13-20(32-33-34)16-4-2-5-18(30)10-16)25(38)23(14-36)41-27(26)28(39)35(21-6-3-7-22(21)37)19-9-15(12-31)8-17(29)11-19/h2,4-5,8-11,13,21-27,36-38H,3,6-7,14H2,1H3/t21-,22-,23?,24?,25?,26?,27?/m1/s1
InChIKeySXYMVYOLAIAXSI-ZFQJWDNMSA-N
XLogP2.34
TPSA153.96 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.47
LogP ≤ 52.34
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-cyanophenyl)-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide?
The IUPAC name of N-(3-bromo-5-cyanophenyl)-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide (CID 169321998) is N-(3-bromo-5-cyanophenyl)-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide.
What is the SMILES notation for N-(3-bromo-5-cyanophenyl)-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide?
The canonical SMILES for N-(3-bromo-5-cyanophenyl)-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide is COC1C(C(=O)N(c2cc(Br)cc(C#N)c2)[C@@H]2CCC[C@H]2O)OC(CO)C(O)C1n1cc(-c2cccc(F)c2)nn1.
What is the InChIKey of N-(3-bromo-5-cyanophenyl)-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide?
The InChIKey is SXYMVYOLAIAXSI-ZFQJWDNMSA-N. The full InChI is InChI=1S/C28H29BrFN5O6/c1-40-26-24(34-13-20(32-33-34)16-4-2-5-18(30)10-16)25(38)23(14-36)41-27(26)28(39)35(21-6-3-7-22(21)37)19-9-15(12-31)8-17(29)11-19/h2,4-5,8-11,13,21-27,36-38H,3,6-7,14H2,1H3/t21-,22-,23?,24?,25?,26?,27?/m1/s1.
What are the key properties of N-(3-bromo-5-cyanophenyl)-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide?
N-(3-bromo-5-cyanophenyl)-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide has a molecular weight of 630.47 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-cyanophenyl)-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide is sourced from PubChem (CID 169321998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).