1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]-1-phenyl-3-[3-(trifluoromethyl)phenyl]urea

C27H23F3N4O2 — CID 42703609

IUPAC1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]-1-phenyl-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCN(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1)Nc1cccc2ccccc12
InChIInChI=1S/C27H23F3N4O2/c28-27(29,30)20-10-7-11-21(18-20)32-26(36)34(22-12-2-1-3-13-22)17-16-31-25(35)33-24-15-6-9-19-8-4-5-14-23(19)24/h1-15,18H,16-17H2,(H,32,36)(H2,31,33,35)
InChIKeyFZNOHUTZTUZSFH-UHFFFAOYSA-N
MW492.50 g/mol
LogP6.72
Rot. Bonds6

About 1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]-1-phenyl-3-[3-(trifluoromethyl)phenyl]urea

1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]-1-phenyl-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 42703609) has the molecular formula C27H23F3N4O2 and a molecular weight of 492.50 g/mol. Its IUPAC name is 1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]-1-phenyl-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]-1-phenyl-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID42703609
Molecular FormulaC27H23F3N4O2
Molecular Weight492.50 g/mol
Exact Mass492.18
IUPAC Name1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]-1-phenyl-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCN(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1)Nc1cccc2ccccc12
InChIInChI=1S/C27H23F3N4O2/c28-27(29,30)20-10-7-11-21(18-20)32-26(36)34(22-12-2-1-3-13-22)17-16-31-25(35)33-24-15-6-9-19-8-4-5-14-23(19)24/h1-15,18H,16-17H2,(H,32,36)(H2,31,33,35)
InChIKeyFZNOHUTZTUZSFH-UHFFFAOYSA-N
XLogP6.72
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]-1-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 42705762
1-[2-(benzylcarbamoylamino)ethyl]-1-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 42706874
3-(3-methylphenyl)-1-phenyl-1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
CID 3505137
3-(3-methylphenyl)-1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]-1-(4-phenoxyphenyl)urea
CID 42726273
4-chloro-N-[2-[N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]benzamide
CID 42702821
3-(2-methoxyphenyl)-1-phenyl-1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
CID 42705271
1-ethyl-1-phenyl-3-[3-(trifluoromethyl)phenyl]urea
CID 3346401
2,4-dichloro-N-[2-[N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]benzamide
CID 5000585
1-(4-phenoxyphenyl)-3-phenyl-1-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 42708779
3-(3-methylphenyl)-1-phenyl-1-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
CID 3505139
4-chloro-N-[3-[N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]propyl]benzamide
CID 42701967
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688

Frequently Asked Questions

What is the IUPAC name of 1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]-1-phenyl-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]-1-phenyl-3-[3-(trifluoromethyl)phenyl]urea (CID 42703609) is 1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]-1-phenyl-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]-1-phenyl-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]-1-phenyl-3-[3-(trifluoromethyl)phenyl]urea is O=C(NCCN(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1)Nc1cccc2ccccc12.
What is the InChIKey of 1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]-1-phenyl-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is FZNOHUTZTUZSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O2/c28-27(29,30)20-10-7-11-21(18-20)32-26(36)34(22-12-2-1-3-13-22)17-16-31-25(35)33-24-15-6-9-19-8-4-5-14-23(19)24/h1-15,18H,16-17H2,(H,32,36)(H2,31,33,35).
What are the key properties of 1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]-1-phenyl-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]-1-phenyl-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 492.50 g/mol, XLogP of 6.72, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]-1-phenyl-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 42703609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).