1-(pyridin-3-ylmethyl)-3-[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]urea

C20H16F3N3O4S — CID 66611098

IUPAC1-(pyridin-3-ylmethyl)-3-[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C20H16F3N3O4S/c21-20(22,23)30-16-4-1-5-18(11-16)31(28,29)17-8-6-15(7-9-17)26-19(27)25-13-14-3-2-10-24-12-14/h1-12H,13H2,(H2,25,26,27)
InChIKeyOVPFFRTUJKGGBO-UHFFFAOYSA-N
MW451.43 g/mol
LogP4.13
Rot. Bonds6

About 1-(pyridin-3-ylmethyl)-3-[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]urea

1-(pyridin-3-ylmethyl)-3-[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]urea (PubChem CID 66611098) has the molecular formula C20H16F3N3O4S and a molecular weight of 451.43 g/mol. Its IUPAC name is 1-(pyridin-3-ylmethyl)-3-[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]urea.

Molecular Properties

Compound Name1-(pyridin-3-ylmethyl)-3-[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]urea
PubChem CID66611098
Molecular FormulaC20H16F3N3O4S
Molecular Weight451.43 g/mol
Exact Mass451.08
IUPAC Name1-(pyridin-3-ylmethyl)-3-[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C20H16F3N3O4S/c21-20(22,23)30-16-4-1-5-18(11-16)31(28,29)17-8-6-15(7-9-17)26-19(27)25-13-14-3-2-10-24-12-14/h1-12H,13H2,(H2,25,26,27)
InChIKeyOVPFFRTUJKGGBO-UHFFFAOYSA-N
XLogP4.13
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-Cyano-1-Pyridin-4-Yl-3-(4-{[3-(Trifluoromethoxy)phenyl]sulfonyl}benzyl)guanidine
CID 56929167
1-(3-Pyridinylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]sulfonyl]phenyl]urea
CID 56929624
1-[6-[3-(Trifluoromethyl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
CID 2800861
US9676721, 42 2-cyano-1-({4-[(3-methoxybenzene)sulfonyl]phenyl}methyl)-3-(pyridin-4-yl)guanidine
CID 56929641
1-[4-[[2-Methoxy-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610094
3-{4-[(5-Fluoro-2-methoxyphenyl)sulfamoyl]phenyl]-1-(pyridin-3-ylmethyl)urea
CID 66610693
3-{4-[(2-Fluoro-3-methoxybenzene)sulfonyl]phenyl}-1-(pyridin-3-ylmethyl)urea
CID 66611206
US9676721, 36 2-cyano-1-({4-[(3-fluoro-4-methoxybenzene)sulfonyl]phenyl}methyl)-3-(pyridin-4-yl)guanidine
CID 87072943
1-[4-[[2-(Difluoromethoxy)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 89845328
1-[4-(Benzenesulfonyl)phenyl]-3-[(6-methoxy-3-pyridinyl)methyl]urea
CID 71655772
trans-(1R,2R)-2-pyridin-3-yl-N-[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]cyclopropane-1-carboxamide
CID 76314702
[(Pyridin-4-ylamino)-[[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]methylamino]methyl]cyanamide
CID 78225501

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-3-ylmethyl)-3-[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]urea?
The IUPAC name of 1-(pyridin-3-ylmethyl)-3-[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]urea (CID 66611098) is 1-(pyridin-3-ylmethyl)-3-[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]urea.
What is the SMILES notation for 1-(pyridin-3-ylmethyl)-3-[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]urea?
The canonical SMILES for 1-(pyridin-3-ylmethyl)-3-[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]urea is O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1.
What is the InChIKey of 1-(pyridin-3-ylmethyl)-3-[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]urea?
The InChIKey is OVPFFRTUJKGGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O4S/c21-20(22,23)30-16-4-1-5-18(11-16)31(28,29)17-8-6-15(7-9-17)26-19(27)25-13-14-3-2-10-24-12-14/h1-12H,13H2,(H2,25,26,27).
What are the key properties of 1-(pyridin-3-ylmethyl)-3-[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]urea?
1-(pyridin-3-ylmethyl)-3-[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]urea has a molecular weight of 451.43 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-3-ylmethyl)-3-[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]urea is sourced from PubChem (CID 66611098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).