trans-(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-N-[2-hydroxy-3-methyl-2-(methylsulfonylmethyl)butyl]-1-methylcyclopropane-1-carboxamide

C28H31ClF5N5O4S — CID 171814850

About trans-(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-N-[2-hydroxy-3-methyl-2-(methylsulfonylmethyl)butyl]-1-methylcyclopropane-1-carboxamide

trans-(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-N-[2-hydroxy-3-methyl-2-(methylsulfonylmethyl)butyl]-1-methylcyclopropane-1-carboxamide (PubChem CID 171814850) has the molecular formula C28H31ClF5N5O4S and a molecular weight of 664.10 g/mol. Its IUPAC name is trans-(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-N-[2-hydroxy-3-methyl-2-(methylsulfonylmethyl)butyl]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-N-[2-hydroxy-3-methyl-2-(methylsulfonylmethyl)butyl]-1-methylcyclopropane-1-carboxamide
• PubChem CID: 171814850
• Molecular Formula: C28H31ClF5N5O4S
• Molecular Weight: 664.10 g/mol
• Exact Mass: 663.17
• IUPAC Name: trans-(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-N-[2-hydroxy-3-methyl-2-(methylsulfonylmethyl)butyl]-1-methylcyclopropane-1-carboxamide
• SMILES: CC(C)C(O)(CNC(=O)[C@]1(C)[C@@H](c2ccc(N3C[C@@](C)(C(F)(F)F)c4c3cnc3cc(Cl)nn43)cc2)C1(F)F)CS(C)(=O)=O
• InChI: InChI=1S/C28H31ClF5N5O4S/c1-15(2)26(41,14-44(5,42)43)12-36-23(40)25(4)21(27(25,30)31)16-6-8-17(9-7-16)38-13-24(3,28(32,33)34)22-18(38)11-35-20-10-19(29)37-39(20)22/h6-11,15,21,41H,12-14H2,1-5H3,(H,36,40)/t21-,24-,25+,26?/m1/s1
• InChIKey: MAPYETGNXLASEQ-LXRNPWNFSA-N
• XLogP: 4.64
• TPSA: 116.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.10
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-N-[2-hydroxy-3-methyl-2-(methylsulfonylmethyl)butyl]-1-methylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-N-[2-hydroxy-3-methyl-2-(methylsulfonylmethyl)butyl]-1-methylcyclopropane-1-carboxamide (CID 171814850) is trans-(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-N-[2-hydroxy-3-methyl-2-(methylsulfonylmethyl)butyl]-1-methylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-N-[2-hydroxy-3-methyl-2-(methylsulfonylmethyl)butyl]-1-methylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-N-[2-hydroxy-3-methyl-2-(methylsulfonylmethyl)butyl]-1-methylcyclopropane-1-carboxamide is CC(C)C(O)(CNC(=O)[C@]1(C)[C@@H](c2ccc(N3C[C@@](C)(C(F)(F)F)c4c3cnc3cc(Cl)nn43)cc2)C1(F)F)CS(C)(=O)=O.

What is the InChIKey of trans-(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-N-[2-hydroxy-3-methyl-2-(methylsulfonylmethyl)butyl]-1-methylcyclopropane-1-carboxamide?

The InChIKey is MAPYETGNXLASEQ-LXRNPWNFSA-N. The full InChI is InChI=1S/C28H31ClF5N5O4S/c1-15(2)26(41,14-44(5,42)43)12-36-23(40)25(4)21(27(25,30)31)16-6-8-17(9-7-16)38-13-24(3,28(32,33)34)22-18(38)11-35-20-10-19(29)37-39(20)22/h6-11,15,21,41H,12-14H2,1-5H3,(H,36,40)/t21-,24-,25+,26?/m1/s1.

What are the key properties of trans-(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-N-[2-hydroxy-3-methyl-2-(methylsulfonylmethyl)butyl]-1-methylcyclopropane-1-carboxamide?

trans-(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-N-[2-hydroxy-3-methyl-2-(methylsulfonylmethyl)butyl]-1-methylcyclopropane-1-carboxamide has a molecular weight of 664.10 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-N-[2-hydroxy-3-methyl-2-(methylsulfonylmethyl)butyl]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 171814850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).