N-[(6R,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-1-phenylmethanesulfonamide

C20H20F3N3O4S — CID 70976015

IUPACN-[(6R,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-1-phenylmethanesulfonamide
SMILESO=C1N(c2ccc(OC(F)(F)F)cc2)C[C@@H]2C[C@@H](NS(=O)(=O)Cc3ccccc3)CN12
InChIInChI=1S/C20H20F3N3O4S/c21-20(22,23)30-18-8-6-16(7-9-18)26-12-17-10-15(11-25(17)19(26)27)24-31(28,29)13-14-4-2-1-3-5-14/h1-9,15,17,24H,10-13H2/t15-,17+/m1/s1
InChIKeyDNOYGOXMEVBJIC-WBVHZDCISA-N
MW455.46 g/mol
LogP3.09
Rot. Bonds6

About N-[(6R,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-1-phenylmethanesulfonamide

N-[(6R,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-1-phenylmethanesulfonamide (PubChem CID 70976015) has the molecular formula C20H20F3N3O4S and a molecular weight of 455.46 g/mol. Its IUPAC name is N-[(6R,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[(6R,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-1-phenylmethanesulfonamide
PubChem CID70976015
Molecular FormulaC20H20F3N3O4S
Molecular Weight455.46 g/mol
Exact Mass455.11
IUPAC NameN-[(6R,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-1-phenylmethanesulfonamide
SMILESO=C1N(c2ccc(OC(F)(F)F)cc2)C[C@@H]2C[C@@H](NS(=O)(=O)Cc3ccccc3)CN12
InChIInChI=1S/C20H20F3N3O4S/c21-20(22,23)30-18-8-6-16(7-9-18)26-12-17-10-15(11-25(17)19(26)27)24-31(28,29)13-14-4-2-1-3-5-14/h1-9,15,17,24H,10-13H2/t15-,17+/m1/s1
InChIKeyDNOYGOXMEVBJIC-WBVHZDCISA-N
XLogP3.09
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(6R,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[(6R,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-1-phenylmethanesulfonamide (CID 70976015) is N-[(6R,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[(6R,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[(6R,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-1-phenylmethanesulfonamide is O=C1N(c2ccc(OC(F)(F)F)cc2)C[C@@H]2C[C@@H](NS(=O)(=O)Cc3ccccc3)CN12.
What is the InChIKey of N-[(6R,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-1-phenylmethanesulfonamide?
The InChIKey is DNOYGOXMEVBJIC-WBVHZDCISA-N. The full InChI is InChI=1S/C20H20F3N3O4S/c21-20(22,23)30-18-8-6-16(7-9-18)26-12-17-10-15(11-25(17)19(26)27)24-31(28,29)13-14-4-2-1-3-5-14/h1-9,15,17,24H,10-13H2/t15-,17+/m1/s1.
What are the key properties of N-[(6R,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-1-phenylmethanesulfonamide?
N-[(6R,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-1-phenylmethanesulfonamide has a molecular weight of 455.46 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R,7aS)-3-oxo-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 70976015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).