2-[3-[4-[[(2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid

C33H27F3N2O5S — CID 146553875

IUPAC2-[3-[4-[[(2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid
SMILESCc1ccc2ccccc2c1C(=O)N(Cc1ccc(-c2cccc(S(=O)(=O)CC(=O)O)c2)cc1)Cc1ccc(C(F)(F)F)[nH]1
InChIInChI=1S/C33H27F3N2O5S/c1-21-9-12-24-5-2-3-8-28(24)31(21)32(41)38(19-26-15-16-29(37-26)33(34,35)36)18-22-10-13-23(14-11-22)25-6-4-7-27(17-25)44(42,43)20-30(39)40/h2-17,37H,18-20H2,1H3,(H,39,40)
InChIKeyQIALCRZZVSIBJI-UHFFFAOYSA-N
MW620.65 g/mol
LogP6.86
Rot. Bonds9

About 2-[3-[4-[[(2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid

2-[3-[4-[[(2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid (PubChem CID 146553875) has the molecular formula C33H27F3N2O5S and a molecular weight of 620.65 g/mol. Its IUPAC name is 2-[3-[4-[[(2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[3-[4-[[(2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid
PubChem CID146553875
Molecular FormulaC33H27F3N2O5S
Molecular Weight620.65 g/mol
Exact Mass620.16
IUPAC Name2-[3-[4-[[(2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid
SMILESCc1ccc2ccccc2c1C(=O)N(Cc1ccc(-c2cccc(S(=O)(=O)CC(=O)O)c2)cc1)Cc1ccc(C(F)(F)F)[nH]1
InChIInChI=1S/C33H27F3N2O5S/c1-21-9-12-24-5-2-3-8-28(24)31(21)32(41)38(19-26-15-16-29(37-26)33(34,35)36)18-22-10-13-23(14-11-22)25-6-4-7-27(17-25)44(42,43)20-30(39)40/h2-17,37H,18-20H2,1H3,(H,39,40)
InChIKeyQIALCRZZVSIBJI-UHFFFAOYSA-N
XLogP6.86
TPSA107.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.65
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-chloro-4-(3-methylsulfonylphenyl)phenyl]methyl]-2-methyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-carboxamide
CID 154647143
N-[[4-[3-(1-acetylcyclopropyl)phenyl]phenyl]methyl]-N-[[5-(difluoromethyl)furan-2-yl]methyl]-2-methylnaphthalene-1-carboxamide
CID 157461837
methyl 2-[3-[4-[[[(E)-ethylidene-(2-methylnaphthalen-1-yl)-λ4-sulfanyl]-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate
CID 152903768
N'-amino-N-imino-2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylethanimidamide
CID 172973340
2-[3-[4-[[(7-fluoro-2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
CID 137433327
N-[[4-[3-(2-oxopropylsulfonyl)phenyl]phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide
CID 159662840
N-[[4-(3-ethylphenyl)phenyl]methyl]-5-fluoro-2-methyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-carboxamide
CID 146553373
methyl 2-[3-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate
CID 146503379
2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]phenyl]sulfanylacetic acid
CID 142450931
2-[3-[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl]phenyl]sulfonylacetic acid
CID 68877493
2-methyl-N,N-di(propan-2-yl)naphthalene-1-carboxamide
CID 15828026
2-[4-[4-[2-(benzylamino)-2-oxoethyl]phenyl]phenyl]sulfonylacetic acid
CID 515148

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[(2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid?
The IUPAC name of 2-[3-[4-[[(2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid (CID 146553875) is 2-[3-[4-[[(2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid.
What is the SMILES notation for 2-[3-[4-[[(2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid?
The canonical SMILES for 2-[3-[4-[[(2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid is Cc1ccc2ccccc2c1C(=O)N(Cc1ccc(-c2cccc(S(=O)(=O)CC(=O)O)c2)cc1)Cc1ccc(C(F)(F)F)[nH]1.
What is the InChIKey of 2-[3-[4-[[(2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid?
The InChIKey is QIALCRZZVSIBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F3N2O5S/c1-21-9-12-24-5-2-3-8-28(24)31(21)32(41)38(19-26-15-16-29(37-26)33(34,35)36)18-22-10-13-23(14-11-22)25-6-4-7-27(17-25)44(42,43)20-30(39)40/h2-17,37H,18-20H2,1H3,(H,39,40).
What are the key properties of 2-[3-[4-[[(2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid?
2-[3-[4-[[(2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid has a molecular weight of 620.65 g/mol, XLogP of 6.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[(2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid is sourced from PubChem (CID 146553875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).