1-[2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

C23H23F6N3O3 — CID 167180954

IUPAC1-[2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)NC1CCCNC1Oc1ccccc1C1(C(F)(F)F)CCO1
InChIInChI=1S/C23H23F6N3O3/c24-22(25,26)14-7-9-15(10-8-14)31-20(33)32-17-5-3-12-30-19(17)35-18-6-2-1-4-16(18)21(11-13-34-21)23(27,28)29/h1-2,4,6-10,17,19,30H,3,5,11-13H2,(H2,31,32,33)
InChIKeyBLYYQHSEGVZDHQ-UHFFFAOYSA-N
MW503.44 g/mol
LogP5.16
Rot. Bonds5

About 1-[2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

1-[2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 167180954) has the molecular formula C23H23F6N3O3 and a molecular weight of 503.44 g/mol. Its IUPAC name is 1-[2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID167180954
Molecular FormulaC23H23F6N3O3
Molecular Weight503.44 g/mol
Exact Mass503.16
IUPAC Name1-[2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)NC1CCCNC1Oc1ccccc1C1(C(F)(F)F)CCO1
InChIInChI=1S/C23H23F6N3O3/c24-22(25,26)14-7-9-15(10-8-14)31-20(33)32-17-5-3-12-30-19(17)35-18-6-2-1-4-16(18)21(11-13-34-21)23(27,28)29/h1-2,4,6-10,17,19,30H,3,5,11-13H2,(H2,31,32,33)
InChIKeyBLYYQHSEGVZDHQ-UHFFFAOYSA-N
XLogP5.16
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.44
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 167180954) is 1-[2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)NC1CCCNC1Oc1ccccc1C1(C(F)(F)F)CCO1.
What is the InChIKey of 1-[2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is BLYYQHSEGVZDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F6N3O3/c24-22(25,26)14-7-9-15(10-8-14)31-20(33)32-17-5-3-12-30-19(17)35-18-6-2-1-4-16(18)21(11-13-34-21)23(27,28)29/h1-2,4,6-10,17,19,30H,3,5,11-13H2,(H2,31,32,33).
What are the key properties of 1-[2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 503.44 g/mol, XLogP of 5.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 167180954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).