(E)-3-(4-chloro-5-methoxy-2-nitrophenyl)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one;[(2S)-4-[(4-fluorophenyl)methyl]piperazin-2-yl]methanol

C34H40ClF2N5O6 — CID 162033742

IUPAC(E)-3-(4-chloro-5-methoxy-2-nitrophenyl)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one;[(2S)-4-[(4-fluorophenyl)methyl]piperazin-2-yl]methanol
SMILESCOc1cc(/C=C/C(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2CO)c([N+](=O)[O-])cc1Cl.OC[C@@H]1CN(Cc2ccc(F)cc2)CCN1
InChIInChI=1S/C22H23ClFN3O5.C12H17FN2O/c1-32-21-10-16(20(27(30)31)11-19(21)23)4-7-22(29)26-9-8-25(13-18(26)14-28)12-15-2-5-17(24)6-3-15;13-11-3-1-10(2-4-11)7-15-6-5-14-12(8-15)9-16/h2-7,10-11,18,28H,8-9,12-14H2,1H3;1-4,12,14,16H,5-9H2/b7-4+;/t18-;12-/m00/s1
InChIKeyYWJIMKXURFTELV-VCYRUITESA-N
MW688.17 g/mol
LogP3.71
Rot. Bonds10

About (E)-3-(4-chloro-5-methoxy-2-nitrophenyl)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one;[(2S)-4-[(4-fluorophenyl)methyl]piperazin-2-yl]methanol

(E)-3-(4-chloro-5-methoxy-2-nitrophenyl)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one;[(2S)-4-[(4-fluorophenyl)methyl]piperazin-2-yl]methanol (PubChem CID 162033742) has the molecular formula C34H40ClF2N5O6 and a molecular weight of 688.17 g/mol. Its IUPAC name is (E)-3-(4-chloro-5-methoxy-2-nitrophenyl)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one;[(2S)-4-[(4-fluorophenyl)methyl]piperazin-2-yl]methanol.

Molecular Properties

Compound Name(E)-3-(4-chloro-5-methoxy-2-nitrophenyl)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one;[(2S)-4-[(4-fluorophenyl)methyl]piperazin-2-yl]methanol
PubChem CID162033742
Molecular FormulaC34H40ClF2N5O6
Molecular Weight688.17 g/mol
Exact Mass687.26
IUPAC Name(E)-3-(4-chloro-5-methoxy-2-nitrophenyl)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one;[(2S)-4-[(4-fluorophenyl)methyl]piperazin-2-yl]methanol
SMILESCOc1cc(/C=C/C(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2CO)c([N+](=O)[O-])cc1Cl.OC[C@@H]1CN(Cc2ccc(F)cc2)CCN1
InChIInChI=1S/C22H23ClFN3O5.C12H17FN2O/c1-32-21-10-16(20(27(30)31)11-19(21)23)4-7-22(29)26-9-8-25(13-18(26)14-28)12-15-2-5-17(24)6-3-15;13-11-3-1-10(2-4-11)7-15-6-5-14-12(8-15)9-16/h2-7,10-11,18,28H,8-9,12-14H2,1H3;1-4,12,14,16H,5-9H2/b7-4+;/t18-;12-/m00/s1
InChIKeyYWJIMKXURFTELV-VCYRUITESA-N
XLogP3.71
TPSA131.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.17
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-5-methoxy-2-nitrophenyl)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 90702892
N-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]morpholine-4-carboxamide
CID 58683753
(E)-3-(4-chlorophenyl)-1-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 141088330
N-[5-chloro-2-[(E)-3-[(5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide
CID 68533415
N-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide
CID 140546065
9-[(E)-3-[4-chloro-2-(dimethylsulfamoylamino)-5-methoxyphenyl]prop-2-enoyl]-3-[(4-fluorophenyl)methyl]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane
CID 58946903
N-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide
CID 69366961
N-[5-chloro-2-[3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide
CID 69367046
N-[5-chloro-4-fluoro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
CID 68535488
methyl 2-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetate
CID 10456154
methyl 5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoate
CID 10410466
3-(2-bromo-4-chlorophenyl)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 90847097

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloro-5-methoxy-2-nitrophenyl)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one;[(2S)-4-[(4-fluorophenyl)methyl]piperazin-2-yl]methanol?
The IUPAC name of (E)-3-(4-chloro-5-methoxy-2-nitrophenyl)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one;[(2S)-4-[(4-fluorophenyl)methyl]piperazin-2-yl]methanol (CID 162033742) is (E)-3-(4-chloro-5-methoxy-2-nitrophenyl)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one;[(2S)-4-[(4-fluorophenyl)methyl]piperazin-2-yl]methanol.
What is the SMILES notation for (E)-3-(4-chloro-5-methoxy-2-nitrophenyl)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one;[(2S)-4-[(4-fluorophenyl)methyl]piperazin-2-yl]methanol?
The canonical SMILES for (E)-3-(4-chloro-5-methoxy-2-nitrophenyl)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one;[(2S)-4-[(4-fluorophenyl)methyl]piperazin-2-yl]methanol is COc1cc(/C=C/C(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2CO)c([N+](=O)[O-])cc1Cl.OC[C@@H]1CN(Cc2ccc(F)cc2)CCN1.
What is the InChIKey of (E)-3-(4-chloro-5-methoxy-2-nitrophenyl)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one;[(2S)-4-[(4-fluorophenyl)methyl]piperazin-2-yl]methanol?
The InChIKey is YWJIMKXURFTELV-VCYRUITESA-N. The full InChI is InChI=1S/C22H23ClFN3O5.C12H17FN2O/c1-32-21-10-16(20(27(30)31)11-19(21)23)4-7-22(29)26-9-8-25(13-18(26)14-28)12-15-2-5-17(24)6-3-15;13-11-3-1-10(2-4-11)7-15-6-5-14-12(8-15)9-16/h2-7,10-11,18,28H,8-9,12-14H2,1H3;1-4,12,14,16H,5-9H2/b7-4+;/t18-;12-/m00/s1.
What are the key properties of (E)-3-(4-chloro-5-methoxy-2-nitrophenyl)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one;[(2S)-4-[(4-fluorophenyl)methyl]piperazin-2-yl]methanol?
(E)-3-(4-chloro-5-methoxy-2-nitrophenyl)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one;[(2S)-4-[(4-fluorophenyl)methyl]piperazin-2-yl]methanol has a molecular weight of 688.17 g/mol, XLogP of 3.71, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloro-5-methoxy-2-nitrophenyl)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one;[(2S)-4-[(4-fluorophenyl)methyl]piperazin-2-yl]methanol is sourced from PubChem (CID 162033742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).