(1-benzhydrylazetidin-3-yl) N-[4-(trifluoromethoxy)phenyl]carbamate

C24H21F3N2O3 — CID 2822603

IUPAC(1-benzhydrylazetidin-3-yl) N-[4-(trifluoromethoxy)phenyl]carbamate
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)OC1CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C24H21F3N2O3/c25-24(26,27)32-20-13-11-19(12-14-20)28-23(30)31-21-15-29(16-21)22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,21-22H,15-16H2,(H,28,30)
InChIKeyQUDPFNRHCIUVKC-UHFFFAOYSA-N
MW442.44 g/mol
LogP5.61
Rot. Bonds6

About (1-benzhydrylazetidin-3-yl) N-[4-(trifluoromethoxy)phenyl]carbamate

(1-benzhydrylazetidin-3-yl) N-[4-(trifluoromethoxy)phenyl]carbamate (PubChem CID 2822603) has the molecular formula C24H21F3N2O3 and a molecular weight of 442.44 g/mol. Its IUPAC name is (1-benzhydrylazetidin-3-yl) N-[4-(trifluoromethoxy)phenyl]carbamate.

Molecular Properties

Compound Name(1-benzhydrylazetidin-3-yl) N-[4-(trifluoromethoxy)phenyl]carbamate
PubChem CID2822603
Molecular FormulaC24H21F3N2O3
Molecular Weight442.44 g/mol
Exact Mass442.15
IUPAC Name(1-benzhydrylazetidin-3-yl) N-[4-(trifluoromethoxy)phenyl]carbamate
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)OC1CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C24H21F3N2O3/c25-24(26,27)32-20-13-11-19(12-14-20)28-23(30)31-21-15-29(16-21)22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,21-22H,15-16H2,(H,28,30)
InChIKeyQUDPFNRHCIUVKC-UHFFFAOYSA-N
XLogP5.61
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.44
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-benzhydrylazetidin-3-yl) N-[4-(trifluoromethoxy)phenyl]carbamate?
The IUPAC name of (1-benzhydrylazetidin-3-yl) N-[4-(trifluoromethoxy)phenyl]carbamate (CID 2822603) is (1-benzhydrylazetidin-3-yl) N-[4-(trifluoromethoxy)phenyl]carbamate.
What is the SMILES notation for (1-benzhydrylazetidin-3-yl) N-[4-(trifluoromethoxy)phenyl]carbamate?
The canonical SMILES for (1-benzhydrylazetidin-3-yl) N-[4-(trifluoromethoxy)phenyl]carbamate is O=C(Nc1ccc(OC(F)(F)F)cc1)OC1CN(C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of (1-benzhydrylazetidin-3-yl) N-[4-(trifluoromethoxy)phenyl]carbamate?
The InChIKey is QUDPFNRHCIUVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O3/c25-24(26,27)32-20-13-11-19(12-14-20)28-23(30)31-21-15-29(16-21)22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,21-22H,15-16H2,(H,28,30).
What are the key properties of (1-benzhydrylazetidin-3-yl) N-[4-(trifluoromethoxy)phenyl]carbamate?
(1-benzhydrylazetidin-3-yl) N-[4-(trifluoromethoxy)phenyl]carbamate has a molecular weight of 442.44 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzhydrylazetidin-3-yl) N-[4-(trifluoromethoxy)phenyl]carbamate is sourced from PubChem (CID 2822603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).