N-(2,5-difluorophenyl)-1-[[2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-4-carboxamide

C23H28F2N4O4S — CID 53005811

IUPACN-(2,5-difluorophenyl)-1-[[2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-4-carboxamide
SMILESCc1[nH]c(C)c(S(=O)(=O)N2CCC(C(=O)Nc3cc(F)ccc3F)CC2)c1C(=O)N1CCCC1
InChIInChI=1S/C23H28F2N4O4S/c1-14-20(23(31)28-9-3-4-10-28)21(15(2)26-14)34(32,33)29-11-7-16(8-12-29)22(30)27-19-13-17(24)5-6-18(19)25/h5-6,13,16,26H,3-4,7-12H2,1-2H3,(H,27,30)
InChIKeyLYSCPAVPNBGIHJ-UHFFFAOYSA-N
MW494.56 g/mol
LogP3.19
Rot. Bonds5

About N-(2,5-difluorophenyl)-1-[[2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-4-carboxamide

N-(2,5-difluorophenyl)-1-[[2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-4-carboxamide (PubChem CID 53005811) has the molecular formula C23H28F2N4O4S and a molecular weight of 494.56 g/mol. Its IUPAC name is N-(2,5-difluorophenyl)-1-[[2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2,5-difluorophenyl)-1-[[2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-4-carboxamide
PubChem CID53005811
Molecular FormulaC23H28F2N4O4S
Molecular Weight494.56 g/mol
Exact Mass494.18
IUPAC NameN-(2,5-difluorophenyl)-1-[[2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-4-carboxamide
SMILESCc1[nH]c(C)c(S(=O)(=O)N2CCC(C(=O)Nc3cc(F)ccc3F)CC2)c1C(=O)N1CCCC1
InChIInChI=1S/C23H28F2N4O4S/c1-14-20(23(31)28-9-3-4-10-28)21(15(2)26-14)34(32,33)29-11-7-16(8-12-29)22(30)27-19-13-17(24)5-6-18(19)25/h5-6,13,16,26H,3-4,7-12H2,1-2H3,(H,27,30)
InChIKeyLYSCPAVPNBGIHJ-UHFFFAOYSA-N
XLogP3.19
TPSA102.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 53005822
1-[[2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-ethylphenyl)piperidine-4-carboxamide
CID 53027296
N-(2,5-difluorophenyl)-1-ethylsulfonylpiperidine-4-carboxamide
CID 28550703
1-(4-chlorophenyl)sulfonyl-N-(2,5-difluorophenyl)piperidine-4-carboxamide
CID 18170489
N-(5-fluoro-2-methylphenyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26410449
1-[[2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxamide
CID 53027301
N-(2,5-difluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 17023400
N-(2,4-difluorophenyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 1211082
N-(2,5-difluorophenyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxamide
CID 30854662
1-(4-chlorophenyl)sulfonyl-N-(5-fluoro-2-methylphenyl)piperidine-4-carboxamide
CID 2683625
ethyl 4-[4-[(2,4-dimethylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938257
N-(5-chloro-2-methylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 1327118

Frequently Asked Questions

What is the IUPAC name of N-(2,5-difluorophenyl)-1-[[2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-4-carboxamide?
The IUPAC name of N-(2,5-difluorophenyl)-1-[[2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-4-carboxamide (CID 53005811) is N-(2,5-difluorophenyl)-1-[[2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(2,5-difluorophenyl)-1-[[2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-(2,5-difluorophenyl)-1-[[2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-4-carboxamide is Cc1[nH]c(C)c(S(=O)(=O)N2CCC(C(=O)Nc3cc(F)ccc3F)CC2)c1C(=O)N1CCCC1.
What is the InChIKey of N-(2,5-difluorophenyl)-1-[[2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-4-carboxamide?
The InChIKey is LYSCPAVPNBGIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N4O4S/c1-14-20(23(31)28-9-3-4-10-28)21(15(2)26-14)34(32,33)29-11-7-16(8-12-29)22(30)27-19-13-17(24)5-6-18(19)25/h5-6,13,16,26H,3-4,7-12H2,1-2H3,(H,27,30).
What are the key properties of N-(2,5-difluorophenyl)-1-[[2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-4-carboxamide?
N-(2,5-difluorophenyl)-1-[[2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-4-carboxamide has a molecular weight of 494.56 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-difluorophenyl)-1-[[2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 53005811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).