[4-[(2-chlorophenyl)methylcarbamoyl]oxan-4-yl]methyl N-[4-(trifluoromethyl)phenyl]carbamate

C22H22ClF3N2O4 — CID 25025604

IUPAC[4-[(2-chlorophenyl)methylcarbamoyl]oxan-4-yl]methyl N-[4-(trifluoromethyl)phenyl]carbamate
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)OCC1(C(=O)NCc2ccccc2Cl)CCOCC1
InChIInChI=1S/C22H22ClF3N2O4/c23-18-4-2-1-3-15(18)13-27-19(29)21(9-11-31-12-10-21)14-32-20(30)28-17-7-5-16(6-8-17)22(24,25)26/h1-8H,9-14H2,(H,27,29)(H,28,30)
InChIKeySWTRCGQEXRXIOD-UHFFFAOYSA-N
MW470.88 g/mol
LogP5.02
Rot. Bonds6

About [4-[(2-chlorophenyl)methylcarbamoyl]oxan-4-yl]methyl N-[4-(trifluoromethyl)phenyl]carbamate

[4-[(2-chlorophenyl)methylcarbamoyl]oxan-4-yl]methyl N-[4-(trifluoromethyl)phenyl]carbamate (PubChem CID 25025604) has the molecular formula C22H22ClF3N2O4 and a molecular weight of 470.88 g/mol. Its IUPAC name is [4-[(2-chlorophenyl)methylcarbamoyl]oxan-4-yl]methyl N-[4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name[4-[(2-chlorophenyl)methylcarbamoyl]oxan-4-yl]methyl N-[4-(trifluoromethyl)phenyl]carbamate
PubChem CID25025604
Molecular FormulaC22H22ClF3N2O4
Molecular Weight470.88 g/mol
Exact Mass470.12
IUPAC Name[4-[(2-chlorophenyl)methylcarbamoyl]oxan-4-yl]methyl N-[4-(trifluoromethyl)phenyl]carbamate
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)OCC1(C(=O)NCc2ccccc2Cl)CCOCC1
InChIInChI=1S/C22H22ClF3N2O4/c23-18-4-2-1-3-15(18)13-27-19(29)21(9-11-31-12-10-21)14-32-20(30)28-17-7-5-16(6-8-17)22(24,25)26/h1-8H,9-14H2,(H,27,29)(H,28,30)
InChIKeySWTRCGQEXRXIOD-UHFFFAOYSA-N
XLogP5.02
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.88
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-[(2-chlorophenyl)methylcarbamoyl]oxan-4-yl]methyl N-[4-(trifluoromethyl)phenyl]carbamate with MolForge

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Related Compounds

[4-[(2-chlorophenyl)methylcarbamoyl]oxan-4-yl]methyl N-(3,4-dimethylphenyl)carbamate
CID 59778602
[4-[(2-chlorophenyl)methylcarbamoyl]oxan-4-yl]methyl N-(3-methoxyphenyl)carbamate
CID 59778402
[1-(2-aminoacetyl)-4-[(3-fluoro-2-methylphenyl)methylcarbamoyl]piperidin-4-yl]methyl N-[4-(trifluoromethyl)phenyl]carbamate
CID 59778427
1-N'-(4-tert-butylphenyl)-1-N-[(2-chlorophenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975978
tert-butyl N-[1-[4-[(2-chlorophenyl)methylcarbamoyl]-4-[(4-ethylphenyl)carbamoyloxymethyl]piperidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 59778424
tert-butyl N-[2-[4-[(3-fluoro-2-methylphenyl)methylcarbamoyl]-4-[[4-(trifluoromethyl)phenyl]carbamoyloxymethyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 59778463
[4-[(2-chlorophenyl)methylcarbamoyl]-1-(pyridine-3-carbonyl)piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate
CID 59778503
ethyl N-[4-[(2-chlorophenyl)methylcarbamoylamino]phenyl]carbamate
CID 47039627
1-[(2-chlorophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 3868161
[3-[(2-chlorophenyl)methylamino]-2,2-dimethyl-3-oxopropyl] N-(4-chlorophenyl)carbamate
CID 139916496
4-(aminomethyl)-N-[2-(2-chlorophenyl)ethyl]oxane-4-carboxamide
CID 120921537
1-(aminomethyl)-N-[(2-chlorophenyl)methyl]cyclopentane-1-carboxamide
CID 81484979

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chlorophenyl)methylcarbamoyl]oxan-4-yl]methyl N-[4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of [4-[(2-chlorophenyl)methylcarbamoyl]oxan-4-yl]methyl N-[4-(trifluoromethyl)phenyl]carbamate (CID 25025604) is [4-[(2-chlorophenyl)methylcarbamoyl]oxan-4-yl]methyl N-[4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for [4-[(2-chlorophenyl)methylcarbamoyl]oxan-4-yl]methyl N-[4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for [4-[(2-chlorophenyl)methylcarbamoyl]oxan-4-yl]methyl N-[4-(trifluoromethyl)phenyl]carbamate is O=C(Nc1ccc(C(F)(F)F)cc1)OCC1(C(=O)NCc2ccccc2Cl)CCOCC1.
What is the InChIKey of [4-[(2-chlorophenyl)methylcarbamoyl]oxan-4-yl]methyl N-[4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is SWTRCGQEXRXIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N2O4/c23-18-4-2-1-3-15(18)13-27-19(29)21(9-11-31-12-10-21)14-32-20(30)28-17-7-5-16(6-8-17)22(24,25)26/h1-8H,9-14H2,(H,27,29)(H,28,30).
What are the key properties of [4-[(2-chlorophenyl)methylcarbamoyl]oxan-4-yl]methyl N-[4-(trifluoromethyl)phenyl]carbamate?
[4-[(2-chlorophenyl)methylcarbamoyl]oxan-4-yl]methyl N-[4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 470.88 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chlorophenyl)methylcarbamoyl]oxan-4-yl]methyl N-[4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 25025604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).