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

C28H32F5N3O3 — CID 167180864

IUPAC1-[2-cyclopentyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]-3-[4-(difluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)F)cc1)NC1CCCNC1(Oc1ccccc1C1(C(F)(F)F)CCO1)C1CCCC1
InChIInChI=1S/C28H32F5N3O3/c29-24(30)18-11-13-20(14-12-18)35-25(37)36-23-10-5-16-34-27(23,19-6-1-2-7-19)39-22-9-4-3-8-21(22)26(15-17-38-26)28(31,32)33/h3-4,8-9,11-14,19,23-24,34H,1-2,5-7,10,15-17H2,(H2,35,36,37)
InChIKeyAKKCOZRMJYUKDA-UHFFFAOYSA-N
MW553.57 g/mol
LogP6.64
Rot. Bonds7

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

1-[2-cyclopentyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]-3-[4-(difluoromethyl)phenyl]urea (PubChem CID 167180864) has the molecular formula C28H32F5N3O3 and a molecular weight of 553.57 g/mol. Its IUPAC name is 1-[2-cyclopentyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]-3-[4-(difluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-cyclopentyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]-3-[4-(difluoromethyl)phenyl]urea
PubChem CID167180864
Molecular FormulaC28H32F5N3O3
Molecular Weight553.57 g/mol
Exact Mass553.24
IUPAC Name1-[2-cyclopentyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]-3-[4-(difluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)F)cc1)NC1CCCNC1(Oc1ccccc1C1(C(F)(F)F)CCO1)C1CCCC1
InChIInChI=1S/C28H32F5N3O3/c29-24(30)18-11-13-20(14-12-18)35-25(37)36-23-10-5-16-34-27(23,19-6-1-2-7-19)39-22-9-4-3-8-21(22)26(15-17-38-26)28(31,32)33/h3-4,8-9,11-14,19,23-24,34H,1-2,5-7,10,15-17H2,(H2,35,36,37)
InChIKeyAKKCOZRMJYUKDA-UHFFFAOYSA-N
XLogP6.64
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.57
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclopentyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]-3-[4-(difluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-cyclopentyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]-3-[4-(difluoromethyl)phenyl]urea (CID 167180864) is 1-[2-cyclopentyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]-3-[4-(difluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-cyclopentyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]-3-[4-(difluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-cyclopentyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]-3-[4-(difluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)F)cc1)NC1CCCNC1(Oc1ccccc1C1(C(F)(F)F)CCO1)C1CCCC1.
What is the InChIKey of 1-[2-cyclopentyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]-3-[4-(difluoromethyl)phenyl]urea?
The InChIKey is AKKCOZRMJYUKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F5N3O3/c29-24(30)18-11-13-20(14-12-18)35-25(37)36-23-10-5-16-34-27(23,19-6-1-2-7-19)39-22-9-4-3-8-21(22)26(15-17-38-26)28(31,32)33/h3-4,8-9,11-14,19,23-24,34H,1-2,5-7,10,15-17H2,(H2,35,36,37).
What are the key properties of 1-[2-cyclopentyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]-3-[4-(difluoromethyl)phenyl]urea?
1-[2-cyclopentyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]-3-[4-(difluoromethyl)phenyl]urea has a molecular weight of 553.57 g/mol, XLogP of 6.64, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclopentyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]-3-[4-(difluoromethyl)phenyl]urea is sourced from PubChem (CID 167180864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).