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]methanesulfonamide

C25H27F4N3O3S — CID 74220524

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]methanesulfonamide
SMILESCS(=O)(=O)NC[C@@]12CC[C@](O)(C(F)(F)F)C[C@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12
InChIInChI=1S/C25H27F4N3O3S/c1-36(34,35)31-15-23-9-10-24(33,25(27,28)29)13-18(23)4-2-3-16-12-22-17(11-21(16)23)14-30-32(22)20-7-5-19(26)6-8-20/h5-8,11-12,14,18,31,33H,2-4,9-10,13,15H2,1H3/t18-,23+,24-/m1/s1
InChIKeyDWNRJKAEZBVFOD-PUZWTLIVSA-N
MW525.57 g/mol
LogP4.38
Rot. Bonds4

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]methanesulfonamide

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]methanesulfonamide (PubChem CID 74220524) has the molecular formula C25H27F4N3O3S and a molecular weight of 525.57 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]methanesulfonamide.

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]methanesulfonamide
PubChem CID74220524
Molecular FormulaC25H27F4N3O3S
Molecular Weight525.57 g/mol
Exact Mass525.17
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]methanesulfonamide
SMILESCS(=O)(=O)NC[C@@]12CC[C@](O)(C(F)(F)F)C[C@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12
InChIInChI=1S/C25H27F4N3O3S/c1-36(34,35)31-15-23-9-10-24(33,25(27,28)29)13-18(23)4-2-3-16-12-22-17(11-21(16)23)14-30-32(22)20-7-5-19(26)6-8-20/h5-8,11-12,14,18,31,33H,2-4,9-10,13,15H2,1H3/t18-,23+,24-/m1/s1
InChIKeyDWNRJKAEZBVFOD-PUZWTLIVSA-N
XLogP4.38
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.57
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]methanesulfonamide 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]methanesulfonamide?
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]methanesulfonamide (CID 74220524) 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]methanesulfonamide.
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]methanesulfonamide?
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]methanesulfonamide is CS(=O)(=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]methanesulfonamide?
The InChIKey is DWNRJKAEZBVFOD-PUZWTLIVSA-N. The full InChI is InChI=1S/C25H27F4N3O3S/c1-36(34,35)31-15-23-9-10-24(33,25(27,28)29)13-18(23)4-2-3-16-12-22-17(11-21(16)23)14-30-32(22)20-7-5-19(26)6-8-20/h5-8,11-12,14,18,31,33H,2-4,9-10,13,15H2,1H3/t18-,23+,24-/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]methanesulfonamide?
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]methanesulfonamide has a molecular weight of 525.57 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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]methanesulfonamide is sourced from PubChem (CID 74220524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).