1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]-3-propan-2-ylurea

C17H17ClF3N3O2 — CID 2746086

IUPAC1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(OCc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C17H17ClF3N3O2/c1-10(2)23-16(25)24-12-3-5-13(6-4-12)26-9-15-14(18)7-11(8-22-15)17(19,20)21/h3-8,10H,9H2,1-2H3,(H2,23,24,25)
InChIKeyQSLFZYVZWZGOHZ-UHFFFAOYSA-N
MW387.79 g/mol
LogP4.86
Rot. Bonds5

About 1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]-3-propan-2-ylurea

1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]-3-propan-2-ylurea (PubChem CID 2746086) has the molecular formula C17H17ClF3N3O2 and a molecular weight of 387.79 g/mol. Its IUPAC name is 1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]-3-propan-2-ylurea
PubChem CID2746086
Molecular FormulaC17H17ClF3N3O2
Molecular Weight387.79 g/mol
Exact Mass387.10
IUPAC Name1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(OCc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C17H17ClF3N3O2/c1-10(2)23-16(25)24-12-3-5-13(6-4-12)26-9-15-14(18)7-11(8-22-15)17(19,20)21/h3-8,10H,9H2,1-2H3,(H2,23,24,25)
InChIKeyQSLFZYVZWZGOHZ-UHFFFAOYSA-N
XLogP4.86
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.79
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]-3-propan-2-ylurea (CID 2746086) is 1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1ccc(OCc2ncc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of 1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]-3-propan-2-ylurea?
The InChIKey is QSLFZYVZWZGOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O2/c1-10(2)23-16(25)24-12-3-5-13(6-4-12)26-9-15-14(18)7-11(8-22-15)17(19,20)21/h3-8,10H,9H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]-3-propan-2-ylurea?
1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]-3-propan-2-ylurea has a molecular weight of 387.79 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 2746086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).