[(1R)-1-(2-chlorophenyl)-2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl] N-(4-chlorophenyl)carbamate;2,2,2-trifluoroacetic acid

C27H30Cl2F3N3O5 — CID 11353939

IUPAC[(1R)-1-(2-chlorophenyl)-2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl] N-(4-chlorophenyl)carbamate;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(Cl)cc1)O[C@@H](C(=O)N1CCC(N2CCCCC2)CC1)c1ccccc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29Cl2N3O3.C2HF3O2/c26-18-8-10-19(11-9-18)28-25(32)33-23(21-6-2-3-7-22(21)27)24(31)30-16-12-20(13-17-30)29-14-4-1-5-15-29;3-2(4,5)1(6)7/h2-3,6-11,20,23H,1,4-5,12-17H2,(H,28,32);(H,6,7)/t23-;/m1./s1
InChIKeyXCGAPDGUYQDURJ-GNAFDRTKSA-N
MW604.45 g/mol
LogP6.39
Rot. Bonds5

About [(1R)-1-(2-chlorophenyl)-2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl] N-(4-chlorophenyl)carbamate;2,2,2-trifluoroacetic acid

[(1R)-1-(2-chlorophenyl)-2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl] N-(4-chlorophenyl)carbamate;2,2,2-trifluoroacetic acid (PubChem CID 11353939) has the molecular formula C27H30Cl2F3N3O5 and a molecular weight of 604.45 g/mol. Its IUPAC name is [(1R)-1-(2-chlorophenyl)-2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl] N-(4-chlorophenyl)carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(1R)-1-(2-chlorophenyl)-2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl] N-(4-chlorophenyl)carbamate;2,2,2-trifluoroacetic acid
PubChem CID11353939
Molecular FormulaC27H30Cl2F3N3O5
Molecular Weight604.45 g/mol
Exact Mass603.15
IUPAC Name[(1R)-1-(2-chlorophenyl)-2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl] N-(4-chlorophenyl)carbamate;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(Cl)cc1)O[C@@H](C(=O)N1CCC(N2CCCCC2)CC1)c1ccccc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29Cl2N3O3.C2HF3O2/c26-18-8-10-19(11-9-18)28-25(32)33-23(21-6-2-3-7-22(21)27)24(31)30-16-12-20(13-17-30)29-14-4-1-5-15-29;3-2(4,5)1(6)7/h2-3,6-11,20,23H,1,4-5,12-17H2,(H,28,32);(H,6,7)/t23-;/m1./s1
InChIKeyXCGAPDGUYQDURJ-GNAFDRTKSA-N
XLogP6.39
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.45
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[4-(azepan-1-yl)piperidin-1-yl]-2-(2-fluorophenyl)-2-hydroxyethanone
CID 125171393
1-(4-chlorophenyl)-3-[(1R)-1-(4-hydroxyphenyl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]urea;bis(2,2,2-trifluoroacetic acid)
CID 11262613
1-(4-chlorophenyl)-3-[(1R)-1-(2-chlorophenyl)-2-oxo-2-(4-piperidin-4-ylpiperidin-1-yl)ethyl]urea
CID 11191012
(4-chlorophenyl)-[1-(2-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]carbamic acid
CID 67163732
[(1R)-2-[[cyclohexyl(piperidin-4-yl)methyl]amino]-2-oxo-1-phenylethyl] N-(4-chlorophenyl)carbamate
CID 174464590
1-cyclopropylpiperidine;2,2,2-trifluoroacetic acid
CID 71116090
(2S)-2-amino-3-phenyl-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one
CID 119842941
2-phenyl-2-piperidin-1-yl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 46978264
2-anilino-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone;dihydrochloride
CID 119842954
4-(azepan-1-yl)-N-(3-chlorophenyl)piperidine-1-carboxamide
CID 110667169
1-[2-[4-(azepan-4-yl)piperazin-1-yl]-1-(2-methoxyphenyl)-2-oxoethyl]-3-(4-chlorophenyl)urea
CID 58674776
[1-(2-fluorophenyl)-2-[4-(2-iminopiperidin-1-yl)anilino]-2-oxoethyl] N-(4-chlorophenyl)carbamate
CID 21088824

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chlorophenyl)-2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl] N-(4-chlorophenyl)carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(1R)-1-(2-chlorophenyl)-2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl] N-(4-chlorophenyl)carbamate;2,2,2-trifluoroacetic acid (CID 11353939) is [(1R)-1-(2-chlorophenyl)-2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl] N-(4-chlorophenyl)carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(1R)-1-(2-chlorophenyl)-2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl] N-(4-chlorophenyl)carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(1R)-1-(2-chlorophenyl)-2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl] N-(4-chlorophenyl)carbamate;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(Cl)cc1)O[C@@H](C(=O)N1CCC(N2CCCCC2)CC1)c1ccccc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of [(1R)-1-(2-chlorophenyl)-2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl] N-(4-chlorophenyl)carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is XCGAPDGUYQDURJ-GNAFDRTKSA-N. The full InChI is InChI=1S/C25H29Cl2N3O3.C2HF3O2/c26-18-8-10-19(11-9-18)28-25(32)33-23(21-6-2-3-7-22(21)27)24(31)30-16-12-20(13-17-30)29-14-4-1-5-15-29;3-2(4,5)1(6)7/h2-3,6-11,20,23H,1,4-5,12-17H2,(H,28,32);(H,6,7)/t23-;/m1./s1.
What are the key properties of [(1R)-1-(2-chlorophenyl)-2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl] N-(4-chlorophenyl)carbamate;2,2,2-trifluoroacetic acid?
[(1R)-1-(2-chlorophenyl)-2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl] N-(4-chlorophenyl)carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 604.45 g/mol, XLogP of 6.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chlorophenyl)-2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl] N-(4-chlorophenyl)carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11353939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).