1-[4-(trifluoromethyl)phenyl]-3-[[6-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]-2-pyridinyl]methyl]urea

C23H19F6N5O2 — CID 122226336

IUPAC1-[4-(trifluoromethyl)phenyl]-3-[[6-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]-2-pyridinyl]methyl]urea
SMILESO=C(NCc1cccc(CNC(=O)Nc2ccc(C(F)(F)F)cc2)n1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H19F6N5O2/c24-22(25,26)14-4-8-16(9-5-14)33-20(35)30-12-18-2-1-3-19(32-18)13-31-21(36)34-17-10-6-15(7-11-17)23(27,28)29/h1-11H,12-13H2,(H2,30,33,35)(H2,31,34,36)
InChIKeyMQOXUWNFPIDING-UHFFFAOYSA-N
MW511.43 g/mol
LogP5.76
Rot. Bonds6

About 1-[4-(trifluoromethyl)phenyl]-3-[[6-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]-2-pyridinyl]methyl]urea

1-[4-(trifluoromethyl)phenyl]-3-[[6-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]-2-pyridinyl]methyl]urea (PubChem CID 122226336) has the molecular formula C23H19F6N5O2 and a molecular weight of 511.43 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)phenyl]-3-[[6-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]-2-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)phenyl]-3-[[6-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]-2-pyridinyl]methyl]urea
PubChem CID122226336
Molecular FormulaC23H19F6N5O2
Molecular Weight511.43 g/mol
Exact Mass511.14
IUPAC Name1-[4-(trifluoromethyl)phenyl]-3-[[6-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]-2-pyridinyl]methyl]urea
SMILESO=C(NCc1cccc(CNC(=O)Nc2ccc(C(F)(F)F)cc2)n1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H19F6N5O2/c24-22(25,26)14-4-8-16(9-5-14)33-20(35)30-12-18-2-1-3-19(32-18)13-31-21(36)34-17-10-6-15(7-11-17)23(27,28)29/h1-11H,12-13H2,(H2,30,33,35)(H2,31,34,36)
InChIKeyMQOXUWNFPIDING-UHFFFAOYSA-N
XLogP5.76
TPSA95.15 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.43
LogP ≤ 55.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)phenyl]-3-[[6-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]-2-pyridinyl]methyl]urea?
The IUPAC name of 1-[4-(trifluoromethyl)phenyl]-3-[[6-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]-2-pyridinyl]methyl]urea (CID 122226336) is 1-[4-(trifluoromethyl)phenyl]-3-[[6-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]-2-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[4-(trifluoromethyl)phenyl]-3-[[6-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]-2-pyridinyl]methyl]urea?
The canonical SMILES for 1-[4-(trifluoromethyl)phenyl]-3-[[6-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]-2-pyridinyl]methyl]urea is O=C(NCc1cccc(CNC(=O)Nc2ccc(C(F)(F)F)cc2)n1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(trifluoromethyl)phenyl]-3-[[6-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]-2-pyridinyl]methyl]urea?
The InChIKey is MQOXUWNFPIDING-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F6N5O2/c24-22(25,26)14-4-8-16(9-5-14)33-20(35)30-12-18-2-1-3-19(32-18)13-31-21(36)34-17-10-6-15(7-11-17)23(27,28)29/h1-11H,12-13H2,(H2,30,33,35)(H2,31,34,36).
What are the key properties of 1-[4-(trifluoromethyl)phenyl]-3-[[6-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]-2-pyridinyl]methyl]urea?
1-[4-(trifluoromethyl)phenyl]-3-[[6-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]-2-pyridinyl]methyl]urea has a molecular weight of 511.43 g/mol, XLogP of 5.76, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)phenyl]-3-[[6-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]-2-pyridinyl]methyl]urea is sourced from PubChem (CID 122226336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).