[4-(4-chloro-2-fluorophenyl)phenyl]-[(2R)-2-ethynyl-4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone

C23H20ClFN2O3 — CID 139377470

IUPAC[4-(4-chloro-2-fluorophenyl)phenyl]-[(2R)-2-ethynyl-4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
SMILESC#C[C@@H]1CN(C(=O)C2(O)CC2)CCN1C(=O)c1ccc(-c2ccc(Cl)cc2F)cc1
InChIInChI=1S/C23H20ClFN2O3/c1-2-18-14-26(22(29)23(30)9-10-23)11-12-27(18)21(28)16-5-3-15(4-6-16)19-8-7-17(24)13-20(19)25/h1,3-8,13,18,30H,9-12,14H2/t18-/m1/s1
InChIKeyKTPIUFZDLVIFTJ-GOSISDBHSA-N
MW426.88 g/mol
LogP2.96
Rot. Bonds3

About [4-(4-chloro-2-fluorophenyl)phenyl]-[(2R)-2-ethynyl-4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone

[4-(4-chloro-2-fluorophenyl)phenyl]-[(2R)-2-ethynyl-4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone (PubChem CID 139377470) has the molecular formula C23H20ClFN2O3 and a molecular weight of 426.88 g/mol. Its IUPAC name is [4-(4-chloro-2-fluorophenyl)phenyl]-[(2R)-2-ethynyl-4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(4-chloro-2-fluorophenyl)phenyl]-[(2R)-2-ethynyl-4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
PubChem CID139377470
Molecular FormulaC23H20ClFN2O3
Molecular Weight426.88 g/mol
Exact Mass426.11
IUPAC Name[4-(4-chloro-2-fluorophenyl)phenyl]-[(2R)-2-ethynyl-4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
SMILESC#C[C@@H]1CN(C(=O)C2(O)CC2)CCN1C(=O)c1ccc(-c2ccc(Cl)cc2F)cc1
InChIInChI=1S/C23H20ClFN2O3/c1-2-18-14-26(22(29)23(30)9-10-23)11-12-27(18)21(28)16-5-3-15(4-6-16)19-8-7-17(24)13-20(19)25/h1,3-8,13,18,30H,9-12,14H2/t18-/m1/s1
InChIKeyKTPIUFZDLVIFTJ-GOSISDBHSA-N
XLogP2.96
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.88
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(4-chloro-2-fluorophenyl)phenyl]-[4-(1-hydroxycyclobutanecarbonyl)piperazin-1-yl]methanone
CID 118621704
[4-(2-fluoro-3-hydroxyphenyl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 139377478
[4-(2,3-dihydro-1,3-benzoxazol-5-yl)-3-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 139377327
[4-(3-chloro-2-methoxyphenyl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 118621876
[4-(3-chloro-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)-3-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 146244720
[4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 118639584
[4-(5-chloro-2-fluorophenyl)phenyl]-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]methanone
CID 126434019
[4-(2-fluoro-3-methoxyphenyl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 86272213
(3-chloro-4-naphthalen-2-ylphenyl)-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 134273918
[4-[2-fluoro-3-(trifluoromethoxy)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 86274127
[4-[4-(2,4-dichlorophenyl)benzoyl]piperazin-1-yl]-(2-hydroxycyclopropyl)methanone
CID 155267687
4-(4-chloro-2-fluorophenyl)phenol
CID 83128689

Frequently Asked Questions

What is the IUPAC name of [4-(4-chloro-2-fluorophenyl)phenyl]-[(2R)-2-ethynyl-4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(4-chloro-2-fluorophenyl)phenyl]-[(2R)-2-ethynyl-4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone (CID 139377470) is [4-(4-chloro-2-fluorophenyl)phenyl]-[(2R)-2-ethynyl-4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(4-chloro-2-fluorophenyl)phenyl]-[(2R)-2-ethynyl-4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(4-chloro-2-fluorophenyl)phenyl]-[(2R)-2-ethynyl-4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone is C#C[C@@H]1CN(C(=O)C2(O)CC2)CCN1C(=O)c1ccc(-c2ccc(Cl)cc2F)cc1.
What is the InChIKey of [4-(4-chloro-2-fluorophenyl)phenyl]-[(2R)-2-ethynyl-4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The InChIKey is KTPIUFZDLVIFTJ-GOSISDBHSA-N. The full InChI is InChI=1S/C23H20ClFN2O3/c1-2-18-14-26(22(29)23(30)9-10-23)11-12-27(18)21(28)16-5-3-15(4-6-16)19-8-7-17(24)13-20(19)25/h1,3-8,13,18,30H,9-12,14H2/t18-/m1/s1.
What are the key properties of [4-(4-chloro-2-fluorophenyl)phenyl]-[(2R)-2-ethynyl-4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
[4-(4-chloro-2-fluorophenyl)phenyl]-[(2R)-2-ethynyl-4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone has a molecular weight of 426.88 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chloro-2-fluorophenyl)phenyl]-[(2R)-2-ethynyl-4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 139377470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).