N-[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide

C23H21F6N5O3S — CID 155515296

IUPACN-[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide
SMILESCOc1cc(Nc2ncc(C(F)(F)F)c(N3Cc4cccc(N(C)S(C)(=O)=O)c4C3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H21F6N5O3S/c1-33(38(3,35)36)19-6-4-5-13-11-34(12-17(13)19)20-18(23(27,28)29)10-30-21(32-20)31-15-7-14(22(24,25)26)8-16(9-15)37-2/h4-10H,11-12H2,1-3H3,(H,30,31,32)
InChIKeyMRCKFMFNGXKKMU-UHFFFAOYSA-N
MW561.51 g/mol
LogP5.18
Rot. Bonds6

About N-[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide

N-[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide (PubChem CID 155515296) has the molecular formula C23H21F6N5O3S and a molecular weight of 561.51 g/mol. Its IUPAC name is N-[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide
PubChem CID155515296
Molecular FormulaC23H21F6N5O3S
Molecular Weight561.51 g/mol
Exact Mass561.13
IUPAC NameN-[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide
SMILESCOc1cc(Nc2ncc(C(F)(F)F)c(N3Cc4cccc(N(C)S(C)(=O)=O)c4C3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H21F6N5O3S/c1-33(38(3,35)36)19-6-4-5-13-11-34(12-17(13)19)20-18(23(27,28)29)10-30-21(32-20)31-15-7-14(22(24,25)26)8-16(9-15)37-2/h4-10H,11-12H2,1-3H3,(H,30,31,32)
InChIKeyMRCKFMFNGXKKMU-UHFFFAOYSA-N
XLogP5.18
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.51
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide (CID 155515296) is N-[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide is COc1cc(Nc2ncc(C(F)(F)F)c(N3Cc4cccc(N(C)S(C)(=O)=O)c4C3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide?
The InChIKey is MRCKFMFNGXKKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F6N5O3S/c1-33(38(3,35)36)19-6-4-5-13-11-34(12-17(13)19)20-18(23(27,28)29)10-30-21(32-20)31-15-7-14(22(24,25)26)8-16(9-15)37-2/h4-10H,11-12H2,1-3H3,(H,30,31,32).
What are the key properties of N-[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide?
N-[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide has a molecular weight of 561.51 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 155515296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).