4-[[4-[(3-fluorophenyl)methylamino]-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazin-2-yl]amino]cyclohexan-1-ol

C28H38FN5O7 — CID 56599885

IUPAC4-[[4-[(3-fluorophenyl)methylamino]-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazin-2-yl]amino]cyclohexan-1-ol
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](COc1nc(NCc3cccc(F)c3)nc(NC3CCC(O)CC3)n1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C28H38FN5O7/c1-27(2)38-20-19(37-23-22(21(20)39-27)40-28(3,4)41-23)14-36-26-33-24(30-13-15-6-5-7-16(29)12-15)32-25(34-26)31-17-8-10-18(35)11-9-17/h5-7,12,17-23,35H,8-11,13-14H2,1-4H3,(H2,30,31,32,33,34)/t17?,18?,19-,20+,21+,22-,23-/m1/s1
InChIKeyDUYOBLLVVBCETI-OLTJEMEISA-N
MW575.64 g/mol
LogP3.11
Rot. Bonds8

About 4-[[4-[(3-fluorophenyl)methylamino]-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazin-2-yl]amino]cyclohexan-1-ol

4-[[4-[(3-fluorophenyl)methylamino]-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazin-2-yl]amino]cyclohexan-1-ol (PubChem CID 56599885) has the molecular formula C28H38FN5O7 and a molecular weight of 575.64 g/mol. Its IUPAC name is 4-[[4-[(3-fluorophenyl)methylamino]-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-[(3-fluorophenyl)methylamino]-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazin-2-yl]amino]cyclohexan-1-ol
PubChem CID56599885
Molecular FormulaC28H38FN5O7
Molecular Weight575.64 g/mol
Exact Mass575.28
IUPAC Name4-[[4-[(3-fluorophenyl)methylamino]-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazin-2-yl]amino]cyclohexan-1-ol
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](COc1nc(NCc3cccc(F)c3)nc(NC3CCC(O)CC3)n1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C28H38FN5O7/c1-27(2)38-20-19(37-23-22(21(20)39-27)40-28(3,4)41-23)14-36-26-33-24(30-13-15-6-5-7-16(29)12-15)32-25(34-26)31-17-8-10-18(35)11-9-17/h5-7,12,17-23,35H,8-11,13-14H2,1-4H3,(H2,30,31,32,33,34)/t17?,18?,19-,20+,21+,22-,23-/m1/s1
InChIKeyDUYOBLLVVBCETI-OLTJEMEISA-N
XLogP3.11
TPSA138.34 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.64
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 4-[[4-[(3-fluorophenyl)methylamino]-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazin-2-yl]amino]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3-fluorophenyl)methylamino]-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[4-[(3-fluorophenyl)methylamino]-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazin-2-yl]amino]cyclohexan-1-ol (CID 56599885) is 4-[[4-[(3-fluorophenyl)methylamino]-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-[(3-fluorophenyl)methylamino]-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-[(3-fluorophenyl)methylamino]-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazin-2-yl]amino]cyclohexan-1-ol is CC1(C)O[C@H]2[C@@H](O1)[C@@H](COc1nc(NCc3cccc(F)c3)nc(NC3CCC(O)CC3)n1)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of 4-[[4-[(3-fluorophenyl)methylamino]-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is DUYOBLLVVBCETI-OLTJEMEISA-N. The full InChI is InChI=1S/C28H38FN5O7/c1-27(2)38-20-19(37-23-22(21(20)39-27)40-28(3,4)41-23)14-36-26-33-24(30-13-15-6-5-7-16(29)12-15)32-25(34-26)31-17-8-10-18(35)11-9-17/h5-7,12,17-23,35H,8-11,13-14H2,1-4H3,(H2,30,31,32,33,34)/t17?,18?,19-,20+,21+,22-,23-/m1/s1.
What are the key properties of 4-[[4-[(3-fluorophenyl)methylamino]-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazin-2-yl]amino]cyclohexan-1-ol?
4-[[4-[(3-fluorophenyl)methylamino]-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 575.64 g/mol, XLogP of 3.11, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3-fluorophenyl)methylamino]-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-1,3,5-triazin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 56599885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).