1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea

C20H20ClF3N2O — CID 71453700

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C20H20ClF3N2O/c1-12(2)13-6-5-7-14(10-13)19(3,4)26-18(27)25-15-8-9-17(21)16(11-15)20(22,23)24/h5-11H,1H2,2-4H3,(H2,25,26,27)
InChIKeyNTLVMPJCDHOJPI-UHFFFAOYSA-N
MW396.84 g/mol
LogP6.45
Rot. Bonds4

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea (PubChem CID 71453700) has the molecular formula C20H20ClF3N2O and a molecular weight of 396.84 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
PubChem CID71453700
Molecular FormulaC20H20ClF3N2O
Molecular Weight396.84 g/mol
Exact Mass396.12
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C20H20ClF3N2O/c1-12(2)13-6-5-7-14(10-13)19(3,4)26-18(27)25-15-8-9-17(21)16(11-15)20(22,23)24/h5-11H,1H2,2-4H3,(H2,25,26,27)
InChIKeyNTLVMPJCDHOJPI-UHFFFAOYSA-N
XLogP6.45
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.84
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea (CID 71453700) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea is C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
The InChIKey is NTLVMPJCDHOJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N2O/c1-12(2)13-6-5-7-14(10-13)19(3,4)26-18(27)25-15-8-9-17(21)16(11-15)20(22,23)24/h5-11H,1H2,2-4H3,(H2,25,26,27).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea has a molecular weight of 396.84 g/mol, XLogP of 6.45, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea is sourced from PubChem (CID 71453700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).