[1-[3-chloro-4-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]piperidin-4-yl] carbamate

C18H17ClF3N3O3 — CID 175203424

IUPAC[1-[3-chloro-4-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]piperidin-4-yl] carbamate
SMILESNC(=O)OC1CCN(c2nccc(Oc3ccc(C(F)(F)F)cc3)c2Cl)CC1
InChIInChI=1S/C18H17ClF3N3O3/c19-15-14(27-12-3-1-11(2-4-12)18(20,21)22)5-8-24-16(15)25-9-6-13(7-10-25)28-17(23)26/h1-5,8,13H,6-7,9-10H2,(H2,23,26)
InChIKeyDMIMOOYKNTVOHE-UHFFFAOYSA-N
MW415.80 g/mol
LogP4.61
Rot. Bonds4

About [1-[3-chloro-4-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]piperidin-4-yl] carbamate

[1-[3-chloro-4-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]piperidin-4-yl] carbamate (PubChem CID 175203424) has the molecular formula C18H17ClF3N3O3 and a molecular weight of 415.80 g/mol. Its IUPAC name is [1-[3-chloro-4-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]piperidin-4-yl] carbamate.

Molecular Properties

Compound Name[1-[3-chloro-4-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]piperidin-4-yl] carbamate
PubChem CID175203424
Molecular FormulaC18H17ClF3N3O3
Molecular Weight415.80 g/mol
Exact Mass415.09
IUPAC Name[1-[3-chloro-4-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]piperidin-4-yl] carbamate
SMILESNC(=O)OC1CCN(c2nccc(Oc3ccc(C(F)(F)F)cc3)c2Cl)CC1
InChIInChI=1S/C18H17ClF3N3O3/c19-15-14(27-12-3-1-11(2-4-12)18(20,21)22)5-8-24-16(15)25-9-6-13(7-10-25)28-17(23)26/h1-5,8,13H,6-7,9-10H2,(H2,23,26)
InChIKeyDMIMOOYKNTVOHE-UHFFFAOYSA-N
XLogP4.61
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.80
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[3-chloro-4-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]piperidin-4-yl] carbamate?
The IUPAC name of [1-[3-chloro-4-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]piperidin-4-yl] carbamate (CID 175203424) is [1-[3-chloro-4-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]piperidin-4-yl] carbamate.
What is the SMILES notation for [1-[3-chloro-4-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]piperidin-4-yl] carbamate?
The canonical SMILES for [1-[3-chloro-4-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]piperidin-4-yl] carbamate is NC(=O)OC1CCN(c2nccc(Oc3ccc(C(F)(F)F)cc3)c2Cl)CC1.
What is the InChIKey of [1-[3-chloro-4-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]piperidin-4-yl] carbamate?
The InChIKey is DMIMOOYKNTVOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O3/c19-15-14(27-12-3-1-11(2-4-12)18(20,21)22)5-8-24-16(15)25-9-6-13(7-10-25)28-17(23)26/h1-5,8,13H,6-7,9-10H2,(H2,23,26).
What are the key properties of [1-[3-chloro-4-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]piperidin-4-yl] carbamate?
[1-[3-chloro-4-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]piperidin-4-yl] carbamate has a molecular weight of 415.80 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-chloro-4-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]piperidin-4-yl] carbamate is sourced from PubChem (CID 175203424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).