N-[3-chloro-4-(4-pentanoylpiperazine-1-carbonyl)phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide

C28H30ClF2N5O4 — CID 167211320

IUPACN-[3-chloro-4-(4-pentanoylpiperazine-1-carbonyl)phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
SMILESCCCCC(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4ccc(OC)c(F)c4F)n3C)cc2Cl)CC1
InChIInChI=1S/C28H30ClF2N5O4/c1-4-5-6-23(37)35-11-13-36(14-12-35)28(39)18-8-7-17(15-20(18)29)33-27(38)26-32-16-21(34(26)2)19-9-10-22(40-3)25(31)24(19)30/h7-10,15-16H,4-6,11-14H2,1-3H3,(H,33,38)
InChIKeyKPUSCCNLKZLCEY-UHFFFAOYSA-N
MW574.03 g/mol
LogP4.75
Rot. Bonds8

About N-[3-chloro-4-(4-pentanoylpiperazine-1-carbonyl)phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide

N-[3-chloro-4-(4-pentanoylpiperazine-1-carbonyl)phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (PubChem CID 167211320) has the molecular formula C28H30ClF2N5O4 and a molecular weight of 574.03 g/mol. Its IUPAC name is N-[3-chloro-4-(4-pentanoylpiperazine-1-carbonyl)phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(4-pentanoylpiperazine-1-carbonyl)phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
PubChem CID167211320
Molecular FormulaC28H30ClF2N5O4
Molecular Weight574.03 g/mol
Exact Mass573.20
IUPAC NameN-[3-chloro-4-(4-pentanoylpiperazine-1-carbonyl)phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
SMILESCCCCC(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4ccc(OC)c(F)c4F)n3C)cc2Cl)CC1
InChIInChI=1S/C28H30ClF2N5O4/c1-4-5-6-23(37)35-11-13-36(14-12-35)28(39)18-8-7-17(15-20(18)29)33-27(38)26-32-16-21(34(26)2)19-9-10-22(40-3)25(31)24(19)30/h7-10,15-16H,4-6,11-14H2,1-3H3,(H,33,38)
InChIKeyKPUSCCNLKZLCEY-UHFFFAOYSA-N
XLogP4.75
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.03
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-chloro-4-[4-[6-(dimethylamino)hexanoyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 166463532
N-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 156807902
N-[4-[4-(4-aminobutanoyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 175829542
2-[3-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethyl-dimethylazanium
CID 166463517
N-[3-chloro-4-(piperazine-1-carbonyl)phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;hydrochloride
CID 166463525
N-[3-chloro-4-[4-(2-piperidin-4-ylacetyl)piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 165176957
N-[3-chloro-4-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 156807436
N-[4-[4-(aminomethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 156807620
N-[3-chloro-4-[4-[2-(3-hydroxyazetidin-3-yl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid
CID 156807739
N-[3-chloro-4-[4-[2-(3-oxocyclopentyl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 167664489
N-[4-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 165176936
N-[4-[4-[3-(aminomethyl)cyclobutanecarbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 156807731

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(4-pentanoylpiperazine-1-carbonyl)phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[3-chloro-4-(4-pentanoylpiperazine-1-carbonyl)phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (CID 167211320) is N-[3-chloro-4-(4-pentanoylpiperazine-1-carbonyl)phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(4-pentanoylpiperazine-1-carbonyl)phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-(4-pentanoylpiperazine-1-carbonyl)phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is CCCCC(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4ccc(OC)c(F)c4F)n3C)cc2Cl)CC1.
What is the InChIKey of N-[3-chloro-4-(4-pentanoylpiperazine-1-carbonyl)phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?
The InChIKey is KPUSCCNLKZLCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF2N5O4/c1-4-5-6-23(37)35-11-13-36(14-12-35)28(39)18-8-7-17(15-20(18)29)33-27(38)26-32-16-21(34(26)2)19-9-10-22(40-3)25(31)24(19)30/h7-10,15-16H,4-6,11-14H2,1-3H3,(H,33,38).
What are the key properties of N-[3-chloro-4-(4-pentanoylpiperazine-1-carbonyl)phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?
N-[3-chloro-4-(4-pentanoylpiperazine-1-carbonyl)phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide has a molecular weight of 574.03 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(4-pentanoylpiperazine-1-carbonyl)phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 167211320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).