N-[(2-chlorophenyl)methyl]-3,5-dihydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide

C28H30ClF3N4O6 — CID 165382636

IUPACN-[(2-chlorophenyl)methyl]-3,5-dihydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
SMILESO=C(C1OC(CO)C(O)C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O)N(Cc1ccccc1Cl)[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C28H30ClF3N4O6/c29-16-6-2-1-5-14(16)11-35(20-7-3-4-8-21(20)38)28(41)27-26(40)24(25(39)22(13-37)42-27)36-12-19(33-34-36)15-9-17(30)23(32)18(31)10-15/h1-2,5-6,9-10,12,20-22,24-27,37-40H,3-4,7-8,11,13H2/t20-,21-,22?,24?,25?,26?,27?/m0/s1
InChIKeySYXHHAQABZTWDL-PERVWETMSA-N
MW611.02 g/mol
LogP2.37
Rot. Bonds7

About N-[(2-chlorophenyl)methyl]-3,5-dihydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide

N-[(2-chlorophenyl)methyl]-3,5-dihydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide (PubChem CID 165382636) has the molecular formula C28H30ClF3N4O6 and a molecular weight of 611.02 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3,5-dihydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3,5-dihydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
PubChem CID165382636
Molecular FormulaC28H30ClF3N4O6
Molecular Weight611.02 g/mol
Exact Mass610.18
IUPAC NameN-[(2-chlorophenyl)methyl]-3,5-dihydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
SMILESO=C(C1OC(CO)C(O)C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O)N(Cc1ccccc1Cl)[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C28H30ClF3N4O6/c29-16-6-2-1-5-14(16)11-35(20-7-3-4-8-21(20)38)28(41)27-26(40)24(25(39)22(13-37)42-27)36-12-19(33-34-36)15-9-17(30)23(32)18(31)10-15/h1-2,5-6,9-10,12,20-22,24-27,37-40H,3-4,7-8,11,13H2/t20-,21-,22?,24?,25?,26?,27?/m0/s1
InChIKeySYXHHAQABZTWDL-PERVWETMSA-N
XLogP2.37
TPSA141.17 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.02
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3,5-dihydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-3,5-dihydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide (CID 165382636) is N-[(2-chlorophenyl)methyl]-3,5-dihydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3,5-dihydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-3,5-dihydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide is O=C(C1OC(CO)C(O)C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O)N(Cc1ccccc1Cl)[C@H]1CCCC[C@@H]1O.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3,5-dihydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide?
The InChIKey is SYXHHAQABZTWDL-PERVWETMSA-N. The full InChI is InChI=1S/C28H30ClF3N4O6/c29-16-6-2-1-5-14(16)11-35(20-7-3-4-8-21(20)38)28(41)27-26(40)24(25(39)22(13-37)42-27)36-12-19(33-34-36)15-9-17(30)23(32)18(31)10-15/h1-2,5-6,9-10,12,20-22,24-27,37-40H,3-4,7-8,11,13H2/t20-,21-,22?,24?,25?,26?,27?/m0/s1.
What are the key properties of N-[(2-chlorophenyl)methyl]-3,5-dihydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide?
N-[(2-chlorophenyl)methyl]-3,5-dihydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide has a molecular weight of 611.02 g/mol, XLogP of 2.37, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-3,5-dihydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide is sourced from PubChem (CID 165382636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).