N-[3-chloro-4-[4-[(4R)-5-(dimethylamino)-4-hydroxypentanoyl]piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide

C30H33ClF4N6O5 — CID 166463681

IUPACN-[3-chloro-4-[4-[(4R)-5-(dimethylamino)-4-hydroxypentanoyl]piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide
SMILESCN(C)C[C@H](O)CCC(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4ccc(OC(F)F)c(F)c4F)n3C)cc2Cl)CC1
InChIInChI=1S/C30H33ClF4N6O5/c1-38(2)16-18(42)5-9-24(43)40-10-12-41(13-11-40)29(45)19-6-4-17(14-21(19)31)37-28(44)27-36-15-22(39(27)3)20-7-8-23(46-30(34)35)26(33)25(20)32/h4,6-8,14-15,18,30,42H,5,9-13,16H2,1-3H3,(H,37,44)/t18-/m1/s1
InChIKeyZMIPERRNSQVVDD-GOSISDBHSA-N
MW669.08 g/mol
LogP3.86
Rot. Bonds11

About N-[3-chloro-4-[4-[(4R)-5-(dimethylamino)-4-hydroxypentanoyl]piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide

N-[3-chloro-4-[4-[(4R)-5-(dimethylamino)-4-hydroxypentanoyl]piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide (PubChem CID 166463681) has the molecular formula C30H33ClF4N6O5 and a molecular weight of 669.08 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[(4R)-5-(dimethylamino)-4-hydroxypentanoyl]piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-[(4R)-5-(dimethylamino)-4-hydroxypentanoyl]piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide
PubChem CID166463681
Molecular FormulaC30H33ClF4N6O5
Molecular Weight669.08 g/mol
Exact Mass668.21
IUPAC NameN-[3-chloro-4-[4-[(4R)-5-(dimethylamino)-4-hydroxypentanoyl]piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide
SMILESCN(C)C[C@H](O)CCC(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4ccc(OC(F)F)c(F)c4F)n3C)cc2Cl)CC1
InChIInChI=1S/C30H33ClF4N6O5/c1-38(2)16-18(42)5-9-24(43)40-10-12-41(13-11-40)29(45)19-6-4-17(14-21(19)31)37-28(44)27-36-15-22(39(27)3)20-7-8-23(46-30(34)35)26(33)25(20)32/h4,6-8,14-15,18,30,42H,5,9-13,16H2,1-3H3,(H,37,44)/t18-/m1/s1
InChIKeyZMIPERRNSQVVDD-GOSISDBHSA-N
XLogP3.86
TPSA120.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.08
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-chloro-4-[4-[(4R)-5-(dimethylamino)-4-hydroxypentanoyl]piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide with MolForge

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Related Compounds

N-[3-chloro-4-[4-[2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide
CID 166463512
[2-[4-[4-[2-chloro-4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]-2-oxoethyl]-trimethylazanium
CID 166463541
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-[3-chloro-4-(4-pentanoylpiperazine-1-carbonyl)phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 167211320
N-[3-chloro-4-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2-fluorophenyl]-1-methylimidazole-2-carboxamide
CID 156807652
N-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 156807902
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-[4-[3-(dimethylamino)propanoylamino]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 156807903
N-[3-chloro-4-(piperazine-1-carbonyl)phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;hydrochloride
CID 166463525
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
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-(dimethylamino)acetyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-(5-methyl-1H-pyrazol-4-yl)phenyl]-1-methylimidazole-2-carboxamide
CID 166474538

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-[(4R)-5-(dimethylamino)-4-hydroxypentanoyl]piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[3-chloro-4-[4-[(4R)-5-(dimethylamino)-4-hydroxypentanoyl]piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide (CID 166463681) is N-[3-chloro-4-[4-[(4R)-5-(dimethylamino)-4-hydroxypentanoyl]piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[4-[(4R)-5-(dimethylamino)-4-hydroxypentanoyl]piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-[4-[(4R)-5-(dimethylamino)-4-hydroxypentanoyl]piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide is CN(C)C[C@H](O)CCC(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4ccc(OC(F)F)c(F)c4F)n3C)cc2Cl)CC1.
What is the InChIKey of N-[3-chloro-4-[4-[(4R)-5-(dimethylamino)-4-hydroxypentanoyl]piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide?
The InChIKey is ZMIPERRNSQVVDD-GOSISDBHSA-N. The full InChI is InChI=1S/C30H33ClF4N6O5/c1-38(2)16-18(42)5-9-24(43)40-10-12-41(13-11-40)29(45)19-6-4-17(14-21(19)31)37-28(44)27-36-15-22(39(27)3)20-7-8-23(46-30(34)35)26(33)25(20)32/h4,6-8,14-15,18,30,42H,5,9-13,16H2,1-3H3,(H,37,44)/t18-/m1/s1.
What are the key properties of N-[3-chloro-4-[4-[(4R)-5-(dimethylamino)-4-hydroxypentanoyl]piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide?
N-[3-chloro-4-[4-[(4R)-5-(dimethylamino)-4-hydroxypentanoyl]piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide has a molecular weight of 669.08 g/mol, XLogP of 3.86, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-[(4R)-5-(dimethylamino)-4-hydroxypentanoyl]piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 166463681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).