(4-chlorophenyl)methyl N-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]phenyl]carbamate

C22H24ClF2N3O3 — CID 171824587

IUPAC(4-chlorophenyl)methyl N-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]phenyl]carbamate
SMILESO=C(Nc1ccc(CC(=O)N2CCN(CC(F)F)CC2)cc1)OCc1ccc(Cl)cc1
InChIInChI=1S/C22H24ClF2N3O3/c23-18-5-1-17(2-6-18)15-31-22(30)26-19-7-3-16(4-8-19)13-21(29)28-11-9-27(10-12-28)14-20(24)25/h1-8,20H,9-15H2,(H,26,30)
InChIKeyINQIFQIDFQKKJI-UHFFFAOYSA-N
MW451.90 g/mol
LogP4.04
Rot. Bonds7

About (4-chlorophenyl)methyl N-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]phenyl]carbamate

(4-chlorophenyl)methyl N-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]phenyl]carbamate (PubChem CID 171824587) has the molecular formula C22H24ClF2N3O3 and a molecular weight of 451.90 g/mol. Its IUPAC name is (4-chlorophenyl)methyl N-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]phenyl]carbamate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl N-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]phenyl]carbamate
PubChem CID171824587
Molecular FormulaC22H24ClF2N3O3
Molecular Weight451.90 g/mol
Exact Mass451.15
IUPAC Name(4-chlorophenyl)methyl N-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]phenyl]carbamate
SMILESO=C(Nc1ccc(CC(=O)N2CCN(CC(F)F)CC2)cc1)OCc1ccc(Cl)cc1
InChIInChI=1S/C22H24ClF2N3O3/c23-18-5-1-17(2-6-18)15-31-22(30)26-19-7-3-16(4-8-19)13-21(29)28-11-9-27(10-12-28)14-20(24)25/h1-8,20H,9-15H2,(H,26,30)
InChIKeyINQIFQIDFQKKJI-UHFFFAOYSA-N
XLogP4.04
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.90
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chlorophenyl)methyl N-[4-[[[4-(2,2-difluoroethyl)piperazine-1-carbonyl]amino]methyl]phenyl]carbamate
CID 171824566
(4-chlorophenyl)methyl N-[4-[2-(4-fluoropiperidin-1-yl)-2-oxoethyl]phenyl]carbamate
CID 171824820
(4-chlorophenyl)methyl N-[4-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]phenyl]carbamate
CID 171824418
N-(4-chlorophenyl)-4-[2-(4-fluorophenyl)acetyl]piperazine-1-carboxamide
CID 38274940
(4-chlorophenyl)methyl N-[4-(2-oxoethyl)phenyl]carbamate
CID 171824056
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 78806252
1-[4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 98330127
2-(4-chlorophenyl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 113074065
1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 110359111
(4-chlorophenyl)methyl N-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]carbamate
CID 171824774
2-chloro-N-[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]phenyl]acetamide
CID 19099535
2-(4-chlorophenyl)-1-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]ethanone
CID 119720794

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl N-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]phenyl]carbamate?
The IUPAC name of (4-chlorophenyl)methyl N-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]phenyl]carbamate (CID 171824587) is (4-chlorophenyl)methyl N-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]phenyl]carbamate.
What is the SMILES notation for (4-chlorophenyl)methyl N-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]phenyl]carbamate?
The canonical SMILES for (4-chlorophenyl)methyl N-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]phenyl]carbamate is O=C(Nc1ccc(CC(=O)N2CCN(CC(F)F)CC2)cc1)OCc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methyl N-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]phenyl]carbamate?
The InChIKey is INQIFQIDFQKKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF2N3O3/c23-18-5-1-17(2-6-18)15-31-22(30)26-19-7-3-16(4-8-19)13-21(29)28-11-9-27(10-12-28)14-20(24)25/h1-8,20H,9-15H2,(H,26,30).
What are the key properties of (4-chlorophenyl)methyl N-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]phenyl]carbamate?
(4-chlorophenyl)methyl N-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]phenyl]carbamate has a molecular weight of 451.90 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl N-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]phenyl]carbamate is sourced from PubChem (CID 171824587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).