(4-chlorophenyl)methyl N-[4-[2-(4-fluoropiperidin-1-yl)-2-oxoethyl]phenyl]carbamate

C21H22ClFN2O3 — CID 171824820

IUPAC(4-chlorophenyl)methyl N-[4-[2-(4-fluoropiperidin-1-yl)-2-oxoethyl]phenyl]carbamate
SMILESO=C(Nc1ccc(CC(=O)N2CCC(F)CC2)cc1)OCc1ccc(Cl)cc1
InChIInChI=1S/C21H22ClFN2O3/c22-17-5-1-16(2-6-17)14-28-21(27)24-19-7-3-15(4-8-19)13-20(26)25-11-9-18(23)10-12-25/h1-8,18H,9-14H2,(H,24,27)
InChIKeyCUBVUVISZFJHKC-UHFFFAOYSA-N
MW404.87 g/mol
LogP4.59
Rot. Bonds5

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

(4-chlorophenyl)methyl N-[4-[2-(4-fluoropiperidin-1-yl)-2-oxoethyl]phenyl]carbamate (PubChem CID 171824820) has the molecular formula C21H22ClFN2O3 and a molecular weight of 404.87 g/mol. Its IUPAC name is (4-chlorophenyl)methyl N-[4-[2-(4-fluoropiperidin-1-yl)-2-oxoethyl]phenyl]carbamate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl N-[4-[2-(4-fluoropiperidin-1-yl)-2-oxoethyl]phenyl]carbamate
PubChem CID171824820
Molecular FormulaC21H22ClFN2O3
Molecular Weight404.87 g/mol
Exact Mass404.13
IUPAC Name(4-chlorophenyl)methyl N-[4-[2-(4-fluoropiperidin-1-yl)-2-oxoethyl]phenyl]carbamate
SMILESO=C(Nc1ccc(CC(=O)N2CCC(F)CC2)cc1)OCc1ccc(Cl)cc1
InChIInChI=1S/C21H22ClFN2O3/c22-17-5-1-16(2-6-17)14-28-21(27)24-19-7-3-15(4-8-19)13-20(26)25-11-9-18(23)10-12-25/h1-8,18H,9-14H2,(H,24,27)
InChIKeyCUBVUVISZFJHKC-UHFFFAOYSA-N
XLogP4.59
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chlorophenyl)methyl N-[4-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]phenyl]carbamate
CID 171824418
(4-chlorophenyl)methyl N-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]phenyl]carbamate
CID 171824587
1-[2-(4-chlorophenyl)acetyl]-N-(3,4-difluorophenyl)piperidine-4-carboxamide
CID 113008999
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-(aminooxymethyl)piperidin-1-yl]-2-(4-chlorophenyl)ethanone
CID 39382607
1-(3-aminopyrrolidin-1-yl)-2-(4-chlorophenyl)ethanone;hydrochloride
CID 119483085
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride
CID 119934564
2-(4-chlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119563636
N-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]-2-(4-fluorophenyl)acetamide
CID 108559477
1-(4-acetylpiperidin-1-yl)-2-(4-chlorophenyl)ethanone
CID 110477076
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-fluoropiperidin-1-yl)-2-oxoethyl]phenyl]carbamate?
The IUPAC name of (4-chlorophenyl)methyl N-[4-[2-(4-fluoropiperidin-1-yl)-2-oxoethyl]phenyl]carbamate (CID 171824820) is (4-chlorophenyl)methyl N-[4-[2-(4-fluoropiperidin-1-yl)-2-oxoethyl]phenyl]carbamate.
What is the SMILES notation for (4-chlorophenyl)methyl N-[4-[2-(4-fluoropiperidin-1-yl)-2-oxoethyl]phenyl]carbamate?
The canonical SMILES for (4-chlorophenyl)methyl N-[4-[2-(4-fluoropiperidin-1-yl)-2-oxoethyl]phenyl]carbamate is O=C(Nc1ccc(CC(=O)N2CCC(F)CC2)cc1)OCc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methyl N-[4-[2-(4-fluoropiperidin-1-yl)-2-oxoethyl]phenyl]carbamate?
The InChIKey is CUBVUVISZFJHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O3/c22-17-5-1-16(2-6-17)14-28-21(27)24-19-7-3-15(4-8-19)13-20(26)25-11-9-18(23)10-12-25/h1-8,18H,9-14H2,(H,24,27).
What are the key properties of (4-chlorophenyl)methyl N-[4-[2-(4-fluoropiperidin-1-yl)-2-oxoethyl]phenyl]carbamate?
(4-chlorophenyl)methyl N-[4-[2-(4-fluoropiperidin-1-yl)-2-oxoethyl]phenyl]carbamate has a molecular weight of 404.87 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl N-[4-[2-(4-fluoropiperidin-1-yl)-2-oxoethyl]phenyl]carbamate is sourced from PubChem (CID 171824820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).