1-(4-fluoro-3-nitrophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]prop-2-en-1-one

C29H27F2N3O5S — CID 68539195

IUPAC1-(4-fluoro-3-nitrophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]prop-2-en-1-one
SMILESO=C(C(=Cc1ccc(C(=O)N2CCN(CCO)CC2)cc1)SCc1ccc(F)cc1)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C29H27F2N3O5S/c30-24-8-3-21(4-9-24)19-40-27(28(36)23-7-10-25(31)26(18-23)34(38)39)17-20-1-5-22(6-2-20)29(37)33-13-11-32(12-14-33)15-16-35/h1-10,17-18,35H,11-16,19H2
InChIKeyHXZSSKYWJPGQNO-UHFFFAOYSA-N
MW567.61 g/mol
LogP4.78
Rot. Bonds10

About 1-(4-fluoro-3-nitrophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]prop-2-en-1-one

1-(4-fluoro-3-nitrophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]prop-2-en-1-one (PubChem CID 68539195) has the molecular formula C29H27F2N3O5S and a molecular weight of 567.61 g/mol. Its IUPAC name is 1-(4-fluoro-3-nitrophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-fluoro-3-nitrophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]prop-2-en-1-one
PubChem CID68539195
Molecular FormulaC29H27F2N3O5S
Molecular Weight567.61 g/mol
Exact Mass567.16
IUPAC Name1-(4-fluoro-3-nitrophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]prop-2-en-1-one
SMILESO=C(C(=Cc1ccc(C(=O)N2CCN(CCO)CC2)cc1)SCc1ccc(F)cc1)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C29H27F2N3O5S/c30-24-8-3-21(4-9-24)19-40-27(28(36)23-7-10-25(31)26(18-23)34(38)39)17-20-1-5-22(6-2-20)29(37)33-13-11-32(12-14-33)15-16-35/h1-10,17-18,35H,11-16,19H2
InChIKeyHXZSSKYWJPGQNO-UHFFFAOYSA-N
XLogP4.78
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.61
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)-1-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]prop-2-en-1-one
CID 46865999
(E)-3-(4-fluoro-3-nitrophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 68539880
(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 68545327
(5-fluoro-2-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 60876774
(4-bromo-3-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43392538
azocan-1-yl-(4-fluoro-3-nitrophenyl)methanone
CID 43215748
4-[2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)prop-2-enoyl]benzoic acid
CID 68543587
(4-chlorophenyl)-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone
CID 21275348
3-(4-fluoro-2-nitrophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 111105291
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 38388235
1-(4-fluoro-3-nitrophenyl)-3-piperazin-1-ylpropan-1-one
CID 82136464
(4-fluorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 3684044

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-nitrophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]prop-2-en-1-one?
The IUPAC name of 1-(4-fluoro-3-nitrophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]prop-2-en-1-one (CID 68539195) is 1-(4-fluoro-3-nitrophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-(4-fluoro-3-nitrophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]prop-2-en-1-one?
The canonical SMILES for 1-(4-fluoro-3-nitrophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]prop-2-en-1-one is O=C(C(=Cc1ccc(C(=O)N2CCN(CCO)CC2)cc1)SCc1ccc(F)cc1)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-fluoro-3-nitrophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]prop-2-en-1-one?
The InChIKey is HXZSSKYWJPGQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N3O5S/c30-24-8-3-21(4-9-24)19-40-27(28(36)23-7-10-25(31)26(18-23)34(38)39)17-20-1-5-22(6-2-20)29(37)33-13-11-32(12-14-33)15-16-35/h1-10,17-18,35H,11-16,19H2.
What are the key properties of 1-(4-fluoro-3-nitrophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]prop-2-en-1-one?
1-(4-fluoro-3-nitrophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]prop-2-en-1-one has a molecular weight of 567.61 g/mol, XLogP of 4.78, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-nitrophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 68539195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).