1-(pyridin-3-ylmethyl)-1-(2-thiophen-2-ylethyl)-3-[3-(trifluoromethyl)phenyl]urea

C20H18F3N3OS — CID 121085047

IUPAC1-(pyridin-3-ylmethyl)-1-(2-thiophen-2-ylethyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N(CCc1cccs1)Cc1cccnc1
InChIInChI=1S/C20H18F3N3OS/c21-20(22,23)16-5-1-6-17(12-16)25-19(27)26(10-8-18-7-3-11-28-18)14-15-4-2-9-24-13-15/h1-7,9,11-13H,8,10,14H2,(H,25,27)
InChIKeySDPZUIAEVKBPMJ-UHFFFAOYSA-N
MW405.45 g/mol
LogP5.44
Rot. Bonds6

About 1-(pyridin-3-ylmethyl)-1-(2-thiophen-2-ylethyl)-3-[3-(trifluoromethyl)phenyl]urea

1-(pyridin-3-ylmethyl)-1-(2-thiophen-2-ylethyl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 121085047) has the molecular formula C20H18F3N3OS and a molecular weight of 405.45 g/mol. Its IUPAC name is 1-(pyridin-3-ylmethyl)-1-(2-thiophen-2-ylethyl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(pyridin-3-ylmethyl)-1-(2-thiophen-2-ylethyl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID121085047
Molecular FormulaC20H18F3N3OS
Molecular Weight405.45 g/mol
Exact Mass405.11
IUPAC Name1-(pyridin-3-ylmethyl)-1-(2-thiophen-2-ylethyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N(CCc1cccs1)Cc1cccnc1
InChIInChI=1S/C20H18F3N3OS/c21-20(22,23)16-5-1-6-17(12-16)25-19(27)26(10-8-18-7-3-11-28-18)14-15-4-2-9-24-13-15/h1-7,9,11-13H,8,10,14H2,(H,25,27)
InChIKeySDPZUIAEVKBPMJ-UHFFFAOYSA-N
XLogP5.44
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.45
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-[3-[(dimethylamino)methyl]phenyl]-1-(2-hydroxyethyl)-1-(pyridin-3-ylmethyl)urea
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1-[2-(1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 42695868
3-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)-1-[1-(2-thiophen-2-ylethyl)piperidin-4-yl]urea
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1-(furan-2-ylmethyl)-1-(2-thiophen-2-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 90495819
3-(3-acetylphenyl)-1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)urea
CID 52662096
1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 60554553
1-(furan-3-ylmethyl)-3-(3-methylphenyl)-1-(2-thiophen-2-ylethyl)urea
CID 90583385
3-(3-chlorophenyl)-1-(furan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)urea
CID 90583396
2-[butyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 5224407
N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)-9H-xanthene-9-carboxamide
CID 71781300
1-[[3-(4-chlorophenoxy)phenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 42700124

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-3-ylmethyl)-1-(2-thiophen-2-ylethyl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(pyridin-3-ylmethyl)-1-(2-thiophen-2-ylethyl)-3-[3-(trifluoromethyl)phenyl]urea (CID 121085047) is 1-(pyridin-3-ylmethyl)-1-(2-thiophen-2-ylethyl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(pyridin-3-ylmethyl)-1-(2-thiophen-2-ylethyl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(pyridin-3-ylmethyl)-1-(2-thiophen-2-ylethyl)-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)N(CCc1cccs1)Cc1cccnc1.
What is the InChIKey of 1-(pyridin-3-ylmethyl)-1-(2-thiophen-2-ylethyl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is SDPZUIAEVKBPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3OS/c21-20(22,23)16-5-1-6-17(12-16)25-19(27)26(10-8-18-7-3-11-28-18)14-15-4-2-9-24-13-15/h1-7,9,11-13H,8,10,14H2,(H,25,27).
What are the key properties of 1-(pyridin-3-ylmethyl)-1-(2-thiophen-2-ylethyl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(pyridin-3-ylmethyl)-1-(2-thiophen-2-ylethyl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 405.45 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-3-ylmethyl)-1-(2-thiophen-2-ylethyl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 121085047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).