(4-chlorophenyl)methyl N-[4-[[[4-(2,2-difluoroethyl)piperazine-1-carbonyl]amino]methyl]phenyl]carbamate

C22H25ClF2N4O3 — CID 171824566

IUPAC(4-chlorophenyl)methyl N-[4-[[[4-(2,2-difluoroethyl)piperazine-1-carbonyl]amino]methyl]phenyl]carbamate
SMILESO=C(Nc1ccc(CNC(=O)N2CCN(CC(F)F)CC2)cc1)OCc1ccc(Cl)cc1
InChIInChI=1S/C22H25ClF2N4O3/c23-18-5-1-17(2-6-18)15-32-22(31)27-19-7-3-16(4-8-19)13-26-21(30)29-11-9-28(10-12-29)14-20(24)25/h1-8,20H,9-15H2,(H,26,30)(H,27,31)
InChIKeyMGFSFFLJUGPKCX-UHFFFAOYSA-N
MW466.92 g/mol
LogP4.18
Rot. Bonds7

About (4-chlorophenyl)methyl N-[4-[[[4-(2,2-difluoroethyl)piperazine-1-carbonyl]amino]methyl]phenyl]carbamate

(4-chlorophenyl)methyl N-[4-[[[4-(2,2-difluoroethyl)piperazine-1-carbonyl]amino]methyl]phenyl]carbamate (PubChem CID 171824566) has the molecular formula C22H25ClF2N4O3 and a molecular weight of 466.92 g/mol. Its IUPAC name is (4-chlorophenyl)methyl N-[4-[[[4-(2,2-difluoroethyl)piperazine-1-carbonyl]amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl N-[4-[[[4-(2,2-difluoroethyl)piperazine-1-carbonyl]amino]methyl]phenyl]carbamate
PubChem CID171824566
Molecular FormulaC22H25ClF2N4O3
Molecular Weight466.92 g/mol
Exact Mass466.16
IUPAC Name(4-chlorophenyl)methyl N-[4-[[[4-(2,2-difluoroethyl)piperazine-1-carbonyl]amino]methyl]phenyl]carbamate
SMILESO=C(Nc1ccc(CNC(=O)N2CCN(CC(F)F)CC2)cc1)OCc1ccc(Cl)cc1
InChIInChI=1S/C22H25ClF2N4O3/c23-18-5-1-17(2-6-18)15-32-22(31)27-19-7-3-16(4-8-19)13-26-21(30)29-11-9-28(10-12-29)14-20(24)25/h1-8,20H,9-15H2,(H,26,30)(H,27,31)
InChIKeyMGFSFFLJUGPKCX-UHFFFAOYSA-N
XLogP4.18
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.92
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chlorophenyl)methyl N-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]phenyl]carbamate
CID 171824587
(4-chlorophenyl)methyl N-[4-[(carbonocyanidoylamino)methyl]phenyl]carbamate
CID 171824303
N-[(4-chlorophenyl)methyl]-4-(2-hydroxyethyl)piperazine-1-carboxamide
CID 108899252
(4-chlorophenyl)methyl N-[4-[2-(4-fluoropiperidin-1-yl)-2-oxoethyl]phenyl]carbamate
CID 171824820
methyl 4-[(4-chlorophenyl)methylcarbamoyl]piperazine-1-carboxylate
CID 108899356
N-[(4-chlorophenyl)methyl]-4-(2-methoxyethyl)piperazine-1-carboxamide
CID 113104912
N-[(4-chlorophenyl)methyl]-4-(2-methylsulfanylethyl)piperazine-1-carboxamide
CID 119058526
N-[(4-fluorophenyl)methyl]-4-(2-hydroxypropyl)piperazine-1-carboxamide
CID 71783480
(4-chlorophenyl)methyl N-[4-(2-oxoethyl)phenyl]carbamate
CID 171824056
4-(2-aminoethyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 108867667
4-[2-(4-chlorophenyl)ethyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 113108177
(4-chlorophenyl)methyl N-[4-[[(2-methylpyrimidine-5-carbonyl)amino]methyl]phenyl]carbamate
CID 171824141

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl N-[4-[[[4-(2,2-difluoroethyl)piperazine-1-carbonyl]amino]methyl]phenyl]carbamate?
The IUPAC name of (4-chlorophenyl)methyl N-[4-[[[4-(2,2-difluoroethyl)piperazine-1-carbonyl]amino]methyl]phenyl]carbamate (CID 171824566) is (4-chlorophenyl)methyl N-[4-[[[4-(2,2-difluoroethyl)piperazine-1-carbonyl]amino]methyl]phenyl]carbamate.
What is the SMILES notation for (4-chlorophenyl)methyl N-[4-[[[4-(2,2-difluoroethyl)piperazine-1-carbonyl]amino]methyl]phenyl]carbamate?
The canonical SMILES for (4-chlorophenyl)methyl N-[4-[[[4-(2,2-difluoroethyl)piperazine-1-carbonyl]amino]methyl]phenyl]carbamate is O=C(Nc1ccc(CNC(=O)N2CCN(CC(F)F)CC2)cc1)OCc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methyl N-[4-[[[4-(2,2-difluoroethyl)piperazine-1-carbonyl]amino]methyl]phenyl]carbamate?
The InChIKey is MGFSFFLJUGPKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF2N4O3/c23-18-5-1-17(2-6-18)15-32-22(31)27-19-7-3-16(4-8-19)13-26-21(30)29-11-9-28(10-12-29)14-20(24)25/h1-8,20H,9-15H2,(H,26,30)(H,27,31).
What are the key properties of (4-chlorophenyl)methyl N-[4-[[[4-(2,2-difluoroethyl)piperazine-1-carbonyl]amino]methyl]phenyl]carbamate?
(4-chlorophenyl)methyl N-[4-[[[4-(2,2-difluoroethyl)piperazine-1-carbonyl]amino]methyl]phenyl]carbamate has a molecular weight of 466.92 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl N-[4-[[[4-(2,2-difluoroethyl)piperazine-1-carbonyl]amino]methyl]phenyl]carbamate is sourced from PubChem (CID 171824566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).