1-[2-[2-(trifluoromethyl)phenyl]ethyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]methyl]urea

C17H15F6N3O — CID 166236084

IUPAC1-[2-[2-(trifluoromethyl)phenyl]ethyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]methyl]urea
SMILESO=C(NCCc1ccccc1C(F)(F)F)NCc1cccc(C(F)(F)F)n1
InChIInChI=1S/C17H15F6N3O/c18-16(19,20)13-6-2-1-4-11(13)8-9-24-15(27)25-10-12-5-3-7-14(26-12)17(21,22)23/h1-7H,8-10H2,(H2,24,25,27)
InChIKeyPUNNOSMMPUHPJD-UHFFFAOYSA-N
MW391.32 g/mol
LogP4.16
Rot. Bonds5

About 1-[2-[2-(trifluoromethyl)phenyl]ethyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]methyl]urea

1-[2-[2-(trifluoromethyl)phenyl]ethyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]methyl]urea (PubChem CID 166236084) has the molecular formula C17H15F6N3O and a molecular weight of 391.32 g/mol. Its IUPAC name is 1-[2-[2-(trifluoromethyl)phenyl]ethyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[2-[2-(trifluoromethyl)phenyl]ethyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]methyl]urea
PubChem CID166236084
Molecular FormulaC17H15F6N3O
Molecular Weight391.32 g/mol
Exact Mass391.11
IUPAC Name1-[2-[2-(trifluoromethyl)phenyl]ethyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]methyl]urea
SMILESO=C(NCCc1ccccc1C(F)(F)F)NCc1cccc(C(F)(F)F)n1
InChIInChI=1S/C17H15F6N3O/c18-16(19,20)13-6-2-1-4-11(13)8-9-24-15(27)25-10-12-5-3-7-14(26-12)17(21,22)23/h1-7H,8-10H2,(H2,24,25,27)
InChIKeyPUNNOSMMPUHPJD-UHFFFAOYSA-N
XLogP4.16
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]propanamide
CID 123230614
(2R)-2-methylsulfonyl-N-[2-[2-(trifluoromethyl)phenyl]ethyl]propanamide
CID 94477575
1-(3-aminopropyl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea;hydrochloride
CID 154905922
2-[6-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 53401513
N,N-dimethyl-3-phenyl-3-[[6-(trifluoromethyl)-2-pyridinyl]methylcarbamoylamino]propanamide
CID 154794465
1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(2-fluoroethyl)urea
CID 25119147
N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]formamide
CID 144611139
4-tert-butyl-N-[2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]benzamide
CID 118497799
2-chloro-N-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]acetamide
CID 62880642
1-[4-(difluoromethoxy)phenyl]-3-[2-[2-(trifluoromethyl)phenyl]ethyl]urea
CID 11624959
2-[2-[2-(trifluoromethyl)phenyl]ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975402
N-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrazine-2-carboxamide
CID 51091511

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(trifluoromethyl)phenyl]ethyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]methyl]urea?
The IUPAC name of 1-[2-[2-(trifluoromethyl)phenyl]ethyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]methyl]urea (CID 166236084) is 1-[2-[2-(trifluoromethyl)phenyl]ethyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[2-[2-(trifluoromethyl)phenyl]ethyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]methyl]urea?
The canonical SMILES for 1-[2-[2-(trifluoromethyl)phenyl]ethyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]methyl]urea is O=C(NCCc1ccccc1C(F)(F)F)NCc1cccc(C(F)(F)F)n1.
What is the InChIKey of 1-[2-[2-(trifluoromethyl)phenyl]ethyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]methyl]urea?
The InChIKey is PUNNOSMMPUHPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F6N3O/c18-16(19,20)13-6-2-1-4-11(13)8-9-24-15(27)25-10-12-5-3-7-14(26-12)17(21,22)23/h1-7H,8-10H2,(H2,24,25,27).
What are the key properties of 1-[2-[2-(trifluoromethyl)phenyl]ethyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]methyl]urea?
1-[2-[2-(trifluoromethyl)phenyl]ethyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]methyl]urea has a molecular weight of 391.32 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(trifluoromethyl)phenyl]ethyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]methyl]urea is sourced from PubChem (CID 166236084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).