1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C24H26F6N4O — CID 44546660

IUPAC1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(N2CCC(N3CCCC3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H26F6N4O/c25-23(26,27)16-4-3-5-18(12-16)31-22(35)32-19-13-17(24(28,29)30)14-21(15-19)34-10-6-20(7-11-34)33-8-1-2-9-33/h3-5,12-15,20H,1-2,6-11H2,(H2,31,32,35)
InChIKeyIVCDTDIZAJTORZ-UHFFFAOYSA-N
MW500.49 g/mol
LogP6.43
Rot. Bonds4

About 1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 44546660) has the molecular formula C24H26F6N4O and a molecular weight of 500.49 g/mol. Its IUPAC name is 1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID44546660
Molecular FormulaC24H26F6N4O
Molecular Weight500.49 g/mol
Exact Mass500.20
IUPAC Name1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(N2CCC(N3CCCC3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H26F6N4O/c25-23(26,27)16-4-3-5-18(12-16)31-22(35)32-19-13-17(24(28,29)30)14-21(15-19)34-10-6-20(7-11-34)33-8-1-2-9-33/h3-5,12-15,20H,1-2,6-11H2,(H2,31,32,35)
InChIKeyIVCDTDIZAJTORZ-UHFFFAOYSA-N
XLogP6.43
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.49
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 44546660) is 1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(N2CCC(N3CCCC3)CC2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is IVCDTDIZAJTORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F6N4O/c25-23(26,27)16-4-3-5-18(12-16)31-22(35)32-19-13-17(24(28,29)30)14-21(15-19)34-10-6-20(7-11-34)33-8-1-2-9-33/h3-5,12-15,20H,1-2,6-11H2,(H2,31,32,35).
What are the key properties of 1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 500.49 g/mol, XLogP of 6.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 44546660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).