1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-phenylurea

C14H11ClF3N3O — CID 2745366

IUPAC1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-phenylurea
SMILESO=C(NCc1ncc(C(F)(F)F)cc1Cl)Nc1ccccc1
InChIInChI=1S/C14H11ClF3N3O/c15-11-6-9(14(16,17)18)7-19-12(11)8-20-13(22)21-10-4-2-1-3-5-10/h1-7H,8H2,(H2,20,21,22)
InChIKeyQLDPFZROHWKZNW-UHFFFAOYSA-N
MW329.71 g/mol
LogP4.08
Rot. Bonds3

About 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-phenylurea

1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-phenylurea (PubChem CID 2745366) has the molecular formula C14H11ClF3N3O and a molecular weight of 329.71 g/mol. Its IUPAC name is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-phenylurea
PubChem CID2745366
Molecular FormulaC14H11ClF3N3O
Molecular Weight329.71 g/mol
Exact Mass329.05
IUPAC Name1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-phenylurea
SMILESO=C(NCc1ncc(C(F)(F)F)cc1Cl)Nc1ccccc1
InChIInChI=1S/C14H11ClF3N3O/c15-11-6-9(14(16,17)18)7-19-12(11)8-20-13(22)21-10-4-2-1-3-5-10/h1-7H,8H2,(H2,20,21,22)
InChIKeyQLDPFZROHWKZNW-UHFFFAOYSA-N
XLogP4.08
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.71
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]urea
CID 2745367
2-(4-chlorophenyl)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]acetamide
CID 110208650
2,4-dichloro-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide
CID 22027356
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(3,5-dichlorophenyl)thiourea
CID 84820031
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(pyridin-2-ylmethyl)acetamide
CID 1491777
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(2-phenoxyphenyl)thiourea
CID 84820048
N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]morpholine-4-carboxamide
CID 66989884
2-(benzenesulfonylmethyl)-3-chloro-5-(trifluoromethyl)pyridine
CID 1475890
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-phenylpropanamide
CID 4188467
2,4-dichloro-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-methylpyridine-3-carboxamide
CID 22027361
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(1-phenylethyl)acetamide
CID 3848305
1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 45112292

Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-phenylurea?
The IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-phenylurea (CID 2745366) is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-phenylurea.
What is the SMILES notation for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-phenylurea?
The canonical SMILES for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-phenylurea is O=C(NCc1ncc(C(F)(F)F)cc1Cl)Nc1ccccc1.
What is the InChIKey of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-phenylurea?
The InChIKey is QLDPFZROHWKZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N3O/c15-11-6-9(14(16,17)18)7-19-12(11)8-20-13(22)21-10-4-2-1-3-5-10/h1-7H,8H2,(H2,20,21,22).
What are the key properties of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-phenylurea?
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-phenylurea has a molecular weight of 329.71 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-phenylurea is sourced from PubChem (CID 2745366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).