(2R)-N-[(4-chlorophenyl)methyl]-4-[(4-fluoro-3-phenoxyphenyl)methyl]-2-methylpiperazine-1-carboxamide

C26H27ClFN3O2 — CID 72545765

IUPAC(2R)-N-[(4-chlorophenyl)methyl]-4-[(4-fluoro-3-phenoxyphenyl)methyl]-2-methylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(Cc2ccc(F)c(Oc3ccccc3)c2)CCN1C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C26H27ClFN3O2/c1-19-17-30(13-14-31(19)26(32)29-16-20-7-10-22(27)11-8-20)18-21-9-12-24(28)25(15-21)33-23-5-3-2-4-6-23/h2-12,15,19H,13-14,16-18H2,1H3,(H,29,32)/t19-/m1/s1
InChIKeyJQBWOHIPVMDVLW-LJQANCHMSA-N
MW467.97 g/mol
LogP5.69
Rot. Bonds6

About (2R)-N-[(4-chlorophenyl)methyl]-4-[(4-fluoro-3-phenoxyphenyl)methyl]-2-methylpiperazine-1-carboxamide

(2R)-N-[(4-chlorophenyl)methyl]-4-[(4-fluoro-3-phenoxyphenyl)methyl]-2-methylpiperazine-1-carboxamide (PubChem CID 72545765) has the molecular formula C26H27ClFN3O2 and a molecular weight of 467.97 g/mol. Its IUPAC name is (2R)-N-[(4-chlorophenyl)methyl]-4-[(4-fluoro-3-phenoxyphenyl)methyl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(4-chlorophenyl)methyl]-4-[(4-fluoro-3-phenoxyphenyl)methyl]-2-methylpiperazine-1-carboxamide
PubChem CID72545765
Molecular FormulaC26H27ClFN3O2
Molecular Weight467.97 g/mol
Exact Mass467.18
IUPAC Name(2R)-N-[(4-chlorophenyl)methyl]-4-[(4-fluoro-3-phenoxyphenyl)methyl]-2-methylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(Cc2ccc(F)c(Oc3ccccc3)c2)CCN1C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C26H27ClFN3O2/c1-19-17-30(13-14-31(19)26(32)29-16-20-7-10-22(27)11-8-20)18-21-9-12-24(28)25(15-21)33-23-5-3-2-4-6-23/h2-12,15,19H,13-14,16-18H2,1H3,(H,29,32)/t19-/m1/s1
InChIKeyJQBWOHIPVMDVLW-LJQANCHMSA-N
XLogP5.69
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.97
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[(2S)-4-[(4-fluoro-3-phenoxyphenyl)methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone
CID 163770593
1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazole-3-carboxylic acid
CID 135385076
2-(4-chlorophenoxy)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 57041886
N-benzyl-2-methyl-4-phenylpiperazine-1-carboxamide
CID 110746835
2-(4-chloroanilino)-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 22264535
1-[(2R)-4-[[3-(4-fluorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazole-3-carboxylic acid
CID 135384372
N-benzyl-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide
CID 3416480
(4-fluoro-3-phenoxyphenyl)methyl 2-(4-chlorophenyl)-2-cyclopropylacetate
CID 54515227
2-(4-chlorophenyl)-1-[(2S)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 141146785
2-(2-fluorophenyl)-1-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 16671123
N-[(3,4-difluorophenyl)methyl]-1-[(3-phenoxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 118348853
(2R)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide
CID 129105411

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4-chlorophenyl)methyl]-4-[(4-fluoro-3-phenoxyphenyl)methyl]-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2R)-N-[(4-chlorophenyl)methyl]-4-[(4-fluoro-3-phenoxyphenyl)methyl]-2-methylpiperazine-1-carboxamide (CID 72545765) is (2R)-N-[(4-chlorophenyl)methyl]-4-[(4-fluoro-3-phenoxyphenyl)methyl]-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[(4-chlorophenyl)methyl]-4-[(4-fluoro-3-phenoxyphenyl)methyl]-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[(4-chlorophenyl)methyl]-4-[(4-fluoro-3-phenoxyphenyl)methyl]-2-methylpiperazine-1-carboxamide is C[C@@H]1CN(Cc2ccc(F)c(Oc3ccccc3)c2)CCN1C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of (2R)-N-[(4-chlorophenyl)methyl]-4-[(4-fluoro-3-phenoxyphenyl)methyl]-2-methylpiperazine-1-carboxamide?
The InChIKey is JQBWOHIPVMDVLW-LJQANCHMSA-N. The full InChI is InChI=1S/C26H27ClFN3O2/c1-19-17-30(13-14-31(19)26(32)29-16-20-7-10-22(27)11-8-20)18-21-9-12-24(28)25(15-21)33-23-5-3-2-4-6-23/h2-12,15,19H,13-14,16-18H2,1H3,(H,29,32)/t19-/m1/s1.
What are the key properties of (2R)-N-[(4-chlorophenyl)methyl]-4-[(4-fluoro-3-phenoxyphenyl)methyl]-2-methylpiperazine-1-carboxamide?
(2R)-N-[(4-chlorophenyl)methyl]-4-[(4-fluoro-3-phenoxyphenyl)methyl]-2-methylpiperazine-1-carboxamide has a molecular weight of 467.97 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4-chlorophenyl)methyl]-4-[(4-fluoro-3-phenoxyphenyl)methyl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 72545765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).