[(2S)-3-[3-(4-cyanophenoxy)piperidin-1-yl]-1,1,1-trifluoropropan-2-yl] N-(4-chlorophenyl)carbamate

C22H21ClF3N3O3 — CID 90136044

IUPAC[(2S)-3-[3-(4-cyanophenoxy)piperidin-1-yl]-1,1,1-trifluoropropan-2-yl] N-(4-chlorophenyl)carbamate
SMILESN#Cc1ccc(OC2CCCN(C[C@H](OC(=O)Nc3ccc(Cl)cc3)C(F)(F)F)C2)cc1
InChIInChI=1S/C22H21ClF3N3O3/c23-16-5-7-17(8-6-16)28-21(30)32-20(22(24,25)26)14-29-11-1-2-19(13-29)31-18-9-3-15(12-27)4-10-18/h3-10,19-20H,1-2,11,13-14H2,(H,28,30)/t19?,20-/m0/s1
InChIKeyKXLSUVJLGRDPQZ-ANYOKISRSA-N
MW467.88 g/mol
LogP5.23
Rot. Bonds6

About [(2S)-3-[3-(4-cyanophenoxy)piperidin-1-yl]-1,1,1-trifluoropropan-2-yl] N-(4-chlorophenyl)carbamate

[(2S)-3-[3-(4-cyanophenoxy)piperidin-1-yl]-1,1,1-trifluoropropan-2-yl] N-(4-chlorophenyl)carbamate (PubChem CID 90136044) has the molecular formula C22H21ClF3N3O3 and a molecular weight of 467.88 g/mol. Its IUPAC name is [(2S)-3-[3-(4-cyanophenoxy)piperidin-1-yl]-1,1,1-trifluoropropan-2-yl] N-(4-chlorophenyl)carbamate.

Molecular Properties

Compound Name[(2S)-3-[3-(4-cyanophenoxy)piperidin-1-yl]-1,1,1-trifluoropropan-2-yl] N-(4-chlorophenyl)carbamate
PubChem CID90136044
Molecular FormulaC22H21ClF3N3O3
Molecular Weight467.88 g/mol
Exact Mass467.12
IUPAC Name[(2S)-3-[3-(4-cyanophenoxy)piperidin-1-yl]-1,1,1-trifluoropropan-2-yl] N-(4-chlorophenyl)carbamate
SMILESN#Cc1ccc(OC2CCCN(C[C@H](OC(=O)Nc3ccc(Cl)cc3)C(F)(F)F)C2)cc1
InChIInChI=1S/C22H21ClF3N3O3/c23-16-5-7-17(8-6-16)28-21(30)32-20(22(24,25)26)14-29-11-1-2-19(13-29)31-18-9-3-15(12-27)4-10-18/h3-10,19-20H,1-2,11,13-14H2,(H,28,30)/t19?,20-/m0/s1
InChIKeyKXLSUVJLGRDPQZ-ANYOKISRSA-N
XLogP5.23
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.88
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[3-(4-cyanophenoxy)piperidin-1-yl]-1,1,1-trifluoropropan-2-yl] N-(4-chlorophenyl)carbamate
CID 123513229
[(2S)-1,1,1-trifluoro-3-[3-[6-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]propan-2-yl] N-(4-chlorophenyl)carbamate
CID 90136093
[1,1,1-trifluoro-3-[(3R)-3-[4-fluoro-3-(2-methoxyethoxy)phenyl]piperidin-1-yl]propan-2-yl] N-(4-chlorophenyl)carbamate
CID 144607468
[1,1,1-trifluoro-3-[2-(3-fluorophenyl)morpholin-4-yl]propan-2-yl] N-(4-chlorophenyl)carbamate
CID 123137258
[(2S)-1,1,1-trifluoro-3-[3-(3-methoxyphenyl)piperidin-1-yl]propan-2-yl] N-(4-bromophenyl)carbamate
CID 90136046
(2S)-3-[4-[(3S)-1-[(4-cyanophenyl)methyl]piperidin-3-yl]oxyphenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 24967604
N-(4-cyanophenyl)-2-(3-hydroxypiperidin-1-yl)acetamide
CID 60642377
[1-[2-(4-cyanophenoxy)ethyl]piperidin-3-yl] carbamate
CID 70421145
4-(1-benzylpyrrolidin-3-yl)oxybenzonitrile
CID 62917204
4-[[4-(4-cyanophenoxy)piperidin-1-yl]methyl]benzoic acid
CID 122028993
[2-(4-cyanoanilino)-2-oxoethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 40942099
1-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
CID 141041922

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[3-(4-cyanophenoxy)piperidin-1-yl]-1,1,1-trifluoropropan-2-yl] N-(4-chlorophenyl)carbamate?
The IUPAC name of [(2S)-3-[3-(4-cyanophenoxy)piperidin-1-yl]-1,1,1-trifluoropropan-2-yl] N-(4-chlorophenyl)carbamate (CID 90136044) is [(2S)-3-[3-(4-cyanophenoxy)piperidin-1-yl]-1,1,1-trifluoropropan-2-yl] N-(4-chlorophenyl)carbamate.
What is the SMILES notation for [(2S)-3-[3-(4-cyanophenoxy)piperidin-1-yl]-1,1,1-trifluoropropan-2-yl] N-(4-chlorophenyl)carbamate?
The canonical SMILES for [(2S)-3-[3-(4-cyanophenoxy)piperidin-1-yl]-1,1,1-trifluoropropan-2-yl] N-(4-chlorophenyl)carbamate is N#Cc1ccc(OC2CCCN(C[C@H](OC(=O)Nc3ccc(Cl)cc3)C(F)(F)F)C2)cc1.
What is the InChIKey of [(2S)-3-[3-(4-cyanophenoxy)piperidin-1-yl]-1,1,1-trifluoropropan-2-yl] N-(4-chlorophenyl)carbamate?
The InChIKey is KXLSUVJLGRDPQZ-ANYOKISRSA-N. The full InChI is InChI=1S/C22H21ClF3N3O3/c23-16-5-7-17(8-6-16)28-21(30)32-20(22(24,25)26)14-29-11-1-2-19(13-29)31-18-9-3-15(12-27)4-10-18/h3-10,19-20H,1-2,11,13-14H2,(H,28,30)/t19?,20-/m0/s1.
What are the key properties of [(2S)-3-[3-(4-cyanophenoxy)piperidin-1-yl]-1,1,1-trifluoropropan-2-yl] N-(4-chlorophenyl)carbamate?
[(2S)-3-[3-(4-cyanophenoxy)piperidin-1-yl]-1,1,1-trifluoropropan-2-yl] N-(4-chlorophenyl)carbamate has a molecular weight of 467.88 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[3-(4-cyanophenoxy)piperidin-1-yl]-1,1,1-trifluoropropan-2-yl] N-(4-chlorophenyl)carbamate is sourced from PubChem (CID 90136044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).