(3,4-difluorophenyl)-[4-(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]methanone

C22H22F3N3O4S — CID 55599727

IUPAC(3,4-difluorophenyl)-[4-(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(F)c(F)c1)N1CCN(C(=O)c2ccc(F)c(S(=O)(=O)N3CCCC3)c2)CC1
InChIInChI=1S/C22H22F3N3O4S/c23-17-5-3-15(13-19(17)25)21(29)26-9-11-27(12-10-26)22(30)16-4-6-18(24)20(14-16)33(31,32)28-7-1-2-8-28/h3-6,13-14H,1-2,7-12H2
InChIKeyQPGFBAZFLPSUDP-UHFFFAOYSA-N
MW481.50 g/mol
LogP2.49
Rot. Bonds4

About (3,4-difluorophenyl)-[4-(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]methanone

(3,4-difluorophenyl)-[4-(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]methanone (PubChem CID 55599727) has the molecular formula C22H22F3N3O4S and a molecular weight of 481.50 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[4-(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-[4-(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]methanone
PubChem CID55599727
Molecular FormulaC22H22F3N3O4S
Molecular Weight481.50 g/mol
Exact Mass481.13
IUPAC Name(3,4-difluorophenyl)-[4-(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(F)c(F)c1)N1CCN(C(=O)c2ccc(F)c(S(=O)(=O)N3CCCC3)c2)CC1
InChIInChI=1S/C22H22F3N3O4S/c23-17-5-3-15(13-19(17)25)21(29)26-9-11-27(12-10-26)22(30)16-4-6-18(24)20(14-16)33(31,32)28-7-1-2-8-28/h3-6,13-14H,1-2,7-12H2
InChIKeyQPGFBAZFLPSUDP-UHFFFAOYSA-N
XLogP2.49
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

azepan-1-yl-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)methanone
CID 7964090
4-fluoro-N'-(4-fluorobenzoyl)-3-piperidin-1-ylsulfonylbenzohydrazide
CID 55333909
2,3-dihydroindol-1-yl-(4-fluoro-3-piperidin-1-ylsulfonylphenyl)methanone
CID 26681076
[4-(2,6-dimethylphenoxy)piperidin-1-yl]-(4-fluoro-3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 55803651
(4-fluoro-3-pyrrolidin-1-ylsulfonylphenyl)-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 99697876
(4-fluoro-3-piperidin-1-ylsulfonylphenyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 39539144
(2-ethylpiperidin-1-yl)-(4-fluoro-3-piperidin-1-ylsulfonylphenyl)methanone
CID 51147915
[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 16644067
azepan-1-yl-(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 24531727
N-butyl-1-(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)-N-methylpiperidine-4-carboxamide
CID 55836283
(4-fluoro-3-morpholin-4-ylsulfonylphenyl)-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 24983009
(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone chloride
CID 53350574

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-[4-(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[4-(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]methanone (CID 55599727) is (3,4-difluorophenyl)-[4-(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3,4-difluorophenyl)-[4-(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]methanone?
The canonical SMILES for (3,4-difluorophenyl)-[4-(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]methanone is O=C(c1ccc(F)c(F)c1)N1CCN(C(=O)c2ccc(F)c(S(=O)(=O)N3CCCC3)c2)CC1.
What is the InChIKey of (3,4-difluorophenyl)-[4-(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]methanone?
The InChIKey is QPGFBAZFLPSUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O4S/c23-17-5-3-15(13-19(17)25)21(29)26-9-11-27(12-10-26)22(30)16-4-6-18(24)20(14-16)33(31,32)28-7-1-2-8-28/h3-6,13-14H,1-2,7-12H2.
What are the key properties of (3,4-difluorophenyl)-[4-(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]methanone?
(3,4-difluorophenyl)-[4-(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]methanone has a molecular weight of 481.50 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[4-(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]methanone is sourced from PubChem (CID 55599727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).