N-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide

C26H27F4N3O2 — CID 74220725

IUPACN-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide
SMILESCC(=O)NC[C@@]12CC[C@](O)(C(F)(F)F)C[C@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12
InChIInChI=1S/C26H27F4N3O2/c1-16(34)31-15-24-9-10-25(35,26(28,29)30)13-19(24)4-2-3-17-12-23-18(11-22(17)24)14-32-33(23)21-7-5-20(27)6-8-21/h5-8,11-12,14,19,35H,2-4,9-10,13,15H2,1H3,(H,31,34)/t19-,24+,25-/m1/s1
InChIKeyFGQOUATYEKLDPB-BTZRARBUSA-N
MW489.51 g/mol
LogP4.97
Rot. Bonds3

About N-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide

N-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide (PubChem CID 74220725) has the molecular formula C26H27F4N3O2 and a molecular weight of 489.51 g/mol. Its IUPAC name is N-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide
PubChem CID74220725
Molecular FormulaC26H27F4N3O2
Molecular Weight489.51 g/mol
Exact Mass489.20
IUPAC NameN-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide
SMILESCC(=O)NC[C@@]12CC[C@](O)(C(F)(F)F)C[C@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12
InChIInChI=1S/C26H27F4N3O2/c1-16(34)31-15-24-9-10-25(35,26(28,29)30)13-19(24)4-2-3-17-12-23-18(11-22(17)24)14-32-33(23)21-7-5-20(27)6-8-21/h5-8,11-12,14,19,35H,2-4,9-10,13,15H2,1H3,(H,31,34)/t19-,24+,25-/m1/s1
InChIKeyFGQOUATYEKLDPB-BTZRARBUSA-N
XLogP4.97
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide?
The IUPAC name of N-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide (CID 74220725) is N-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide?
The canonical SMILES for N-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide is CC(=O)NC[C@@]12CC[C@](O)(C(F)(F)F)C[C@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12.
What is the InChIKey of N-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide?
The InChIKey is FGQOUATYEKLDPB-BTZRARBUSA-N. The full InChI is InChI=1S/C26H27F4N3O2/c1-16(34)31-15-24-9-10-25(35,26(28,29)30)13-19(24)4-2-3-17-12-23-18(11-22(17)24)14-32-33(23)21-7-5-20(27)6-8-21/h5-8,11-12,14,19,35H,2-4,9-10,13,15H2,1H3,(H,31,34)/t19-,24+,25-/m1/s1.
What are the key properties of N-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide?
N-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide has a molecular weight of 489.51 g/mol, XLogP of 4.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide is sourced from PubChem (CID 74220725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).