1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea

C21H25F3N4O3 — CID 112835198

IUPAC1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea
SMILESCOc1ccc(NC(=O)NC2CCN(Cc3ccccn3)CC2)cc1OCC(F)(F)F
InChIInChI=1S/C21H25F3N4O3/c1-30-18-6-5-16(12-19(18)31-14-21(22,23)24)27-20(29)26-15-7-10-28(11-8-15)13-17-4-2-3-9-25-17/h2-6,9,12,15H,7-8,10-11,13-14H2,1H3,(H2,26,27,29)
InChIKeyBCKPUPWUUQLCGT-UHFFFAOYSA-N
MW438.45 g/mol
LogP3.82
Rot. Bonds7

About 1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea

1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea (PubChem CID 112835198) has the molecular formula C21H25F3N4O3 and a molecular weight of 438.45 g/mol. Its IUPAC name is 1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea
PubChem CID112835198
Molecular FormulaC21H25F3N4O3
Molecular Weight438.45 g/mol
Exact Mass438.19
IUPAC Name1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea
SMILESCOc1ccc(NC(=O)NC2CCN(Cc3ccccn3)CC2)cc1OCC(F)(F)F
InChIInChI=1S/C21H25F3N4O3/c1-30-18-6-5-16(12-19(18)31-14-21(22,23)24)27-20(29)26-15-7-10-28(11-8-15)13-17-4-2-3-9-25-17/h2-6,9,12,15H,7-8,10-11,13-14H2,1H3,(H2,26,27,29)
InChIKeyBCKPUPWUUQLCGT-UHFFFAOYSA-N
XLogP3.82
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea?
The IUPAC name of 1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea (CID 112835198) is 1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea?
The canonical SMILES for 1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea is COc1ccc(NC(=O)NC2CCN(Cc3ccccn3)CC2)cc1OCC(F)(F)F.
What is the InChIKey of 1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea?
The InChIKey is BCKPUPWUUQLCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O3/c1-30-18-6-5-16(12-19(18)31-14-21(22,23)24)27-20(29)26-15-7-10-28(11-8-15)13-17-4-2-3-9-25-17/h2-6,9,12,15H,7-8,10-11,13-14H2,1H3,(H2,26,27,29).
What are the key properties of 1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea?
1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea has a molecular weight of 438.45 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea is sourced from PubChem (CID 112835198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).