1-[2-(cyclopropylmethylamino)-5-propylsulfonyl-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea

C20H23F3N4O3S — CID 157197697

IUPAC1-[2-(cyclopropylmethylamino)-5-propylsulfonyl-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCCS(=O)(=O)c1cnc(NCC2CC2)c(NC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H23F3N4O3S/c1-2-8-31(29,30)16-10-17(18(25-12-16)24-11-13-6-7-13)27-19(28)26-15-5-3-4-14(9-15)20(21,22)23/h3-5,9-10,12-13H,2,6-8,11H2,1H3,(H,24,25)(H2,26,27,28)
InChIKeyAQLAGBPLLFZVKR-UHFFFAOYSA-N
MW456.49 g/mol
LogP4.75
Rot. Bonds8

About 1-[2-(cyclopropylmethylamino)-5-propylsulfonyl-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[2-(cyclopropylmethylamino)-5-propylsulfonyl-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 157197697) has the molecular formula C20H23F3N4O3S and a molecular weight of 456.49 g/mol. Its IUPAC name is 1-[2-(cyclopropylmethylamino)-5-propylsulfonyl-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(cyclopropylmethylamino)-5-propylsulfonyl-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID157197697
Molecular FormulaC20H23F3N4O3S
Molecular Weight456.49 g/mol
Exact Mass456.14
IUPAC Name1-[2-(cyclopropylmethylamino)-5-propylsulfonyl-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCCS(=O)(=O)c1cnc(NCC2CC2)c(NC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H23F3N4O3S/c1-2-8-31(29,30)16-10-17(18(25-12-16)24-11-13-6-7-13)27-19(28)26-15-5-3-4-14(9-15)20(21,22)23/h3-5,9-10,12-13H,2,6-8,11H2,1H3,(H,24,25)(H2,26,27,28)
InChIKeyAQLAGBPLLFZVKR-UHFFFAOYSA-N
XLogP4.75
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[2-(cyclopropylmethylamino)-5-propylsulfonyl-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

1-[5-(cyclopropylmethylsulfonyl)-2-(1,4-oxazepan-4-yl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 159703021
1-(3-chloro-4-propylsulfonylthiophen-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 16678892
1-[2-(oxan-2-yl)-5-propylsulfonylphenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
CID 147698869
1-(2-phenyl-5-propylsulfonylphenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]urea
CID 160698394
1-(3-ethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 878376
1-[2-ethylsulfinyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90101232
1-[5-(cyclopropylsulfamoyl)-2-(1,4-oxazepan-4-yl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 137483120
1-isoquinolin-1-yl-3-[3-(trifluoromethyl)phenyl]urea
CID 56696689
1-[3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea
CID 2305670
1-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 4094712
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
1-[2-(oxolan-2-ylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90100560

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopropylmethylamino)-5-propylsulfonyl-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(cyclopropylmethylamino)-5-propylsulfonyl-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 157197697) is 1-[2-(cyclopropylmethylamino)-5-propylsulfonyl-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(cyclopropylmethylamino)-5-propylsulfonyl-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(cyclopropylmethylamino)-5-propylsulfonyl-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea is CCCS(=O)(=O)c1cnc(NCC2CC2)c(NC(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-[2-(cyclopropylmethylamino)-5-propylsulfonyl-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is AQLAGBPLLFZVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O3S/c1-2-8-31(29,30)16-10-17(18(25-12-16)24-11-13-6-7-13)27-19(28)26-15-5-3-4-14(9-15)20(21,22)23/h3-5,9-10,12-13H,2,6-8,11H2,1H3,(H,24,25)(H2,26,27,28).
What are the key properties of 1-[2-(cyclopropylmethylamino)-5-propylsulfonyl-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-(cyclopropylmethylamino)-5-propylsulfonyl-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 456.49 g/mol, XLogP of 4.75, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopropylmethylamino)-5-propylsulfonyl-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 157197697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).