1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-(piperidin-1-ylmethyl)phenyl]urea

C20H21ClF3N3O — CID 17087694

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-(piperidin-1-ylmethyl)phenyl]urea
SMILESO=C(Nc1ccc(CN2CCCCC2)cc1)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C20H21ClF3N3O/c21-17-9-6-15(20(22,23)24)12-18(17)26-19(28)25-16-7-4-14(5-8-16)13-27-10-2-1-3-11-27/h4-9,12H,1-3,10-11,13H2,(H2,25,26,28)
InChIKeySKIYFDOSJHNNGZ-UHFFFAOYSA-N
MW411.86 g/mol
LogP5.99
Rot. Bonds4

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-(piperidin-1-ylmethyl)phenyl]urea

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-(piperidin-1-ylmethyl)phenyl]urea (PubChem CID 17087694) has the molecular formula C20H21ClF3N3O and a molecular weight of 411.86 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-(piperidin-1-ylmethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-(piperidin-1-ylmethyl)phenyl]urea
PubChem CID17087694
Molecular FormulaC20H21ClF3N3O
Molecular Weight411.86 g/mol
Exact Mass411.13
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-(piperidin-1-ylmethyl)phenyl]urea
SMILESO=C(Nc1ccc(CN2CCCCC2)cc1)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C20H21ClF3N3O/c21-17-9-6-15(20(22,23)24)12-18(17)26-19(28)25-16-7-4-14(5-8-16)13-27-10-2-1-3-11-27/h4-9,12H,1-3,10-11,13H2,(H2,25,26,28)
InChIKeySKIYFDOSJHNNGZ-UHFFFAOYSA-N
XLogP5.99
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.86
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Pencycuron
CID 91692
1-(2-Chlorophenyl)-3-(P-tolyl)urea
CID 295010
1-(2-Chlorophenyl)-3-{2-[ethyl(3-methylphenyl)amino]ethyl}urea
CID 24768229
1,1-Dibenzyl-3-(2,5-dichlorophenyl)urea
CID 3624465
1-Benzyl-3-(2-chlorophenyl)urea
CID 5129458
1-(4-Chlorobenzyl)-3-(4-fluorophenyl)urea
CID 894911
N-[1-(2-chloro-6-fluorobenzyl)-4-piperidinyl]-N'-(2,4-difluorophenyl)urea
CID 2810578
N-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-N'-[2-(trifluoromethyl)phenyl]urea
CID 15989718
4-[(4-chlorophenyl)methyl]-N-phenylpiperazine-1-carboxamide
CID 6465286
1-[1-(4-Chlorophenyl)-3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 11684574
1-(4-chlorophenyl)-N-(3,4-difluorophenyl)-2-isopropyl-2,7-diazaspiro[3.5]nonane-7-carboxamide
CID 24829433
1-(4-chlorophenyl)-N-(3,5-difluorophenyl)-2-isobutyl-2,7-diazaspiro[3.5]nonane-7-carboxamide
CID 24829434

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-(piperidin-1-ylmethyl)phenyl]urea?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-(piperidin-1-ylmethyl)phenyl]urea (CID 17087694) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-(piperidin-1-ylmethyl)phenyl]urea.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-(piperidin-1-ylmethyl)phenyl]urea?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-(piperidin-1-ylmethyl)phenyl]urea is O=C(Nc1ccc(CN2CCCCC2)cc1)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-(piperidin-1-ylmethyl)phenyl]urea?
The InChIKey is SKIYFDOSJHNNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N3O/c21-17-9-6-15(20(22,23)24)12-18(17)26-19(28)25-16-7-4-14(5-8-16)13-27-10-2-1-3-11-27/h4-9,12H,1-3,10-11,13H2,(H2,25,26,28).
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-(piperidin-1-ylmethyl)phenyl]urea?
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-(piperidin-1-ylmethyl)phenyl]urea has a molecular weight of 411.86 g/mol, XLogP of 5.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-(piperidin-1-ylmethyl)phenyl]urea is sourced from PubChem (CID 17087694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).