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

C30H32ClF4N6O4+ — CID 166463512

IUPACN-[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
SMILESCn1c(-c2ccc(OC(F)F)c(F)c2F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C[N+]3(C)CCCC3)CC2)c(Cl)c1
InChIInChI=1S/C30H31ClF4N6O4/c1-38-22(20-7-8-23(45-30(34)35)26(33)25(20)32)16-36-27(38)28(43)37-18-5-6-19(21(31)15-18)29(44)40-11-9-39(10-12-40)24(42)17-41(2)13-3-4-14-41/h5-8,15-16,30H,3-4,9-14,17H2,1-2H3/p+1
InChIKeyOOXMUQCOAFNEMJ-UHFFFAOYSA-O
MW652.07 g/mol
LogP4.40
Rot. Bonds8

About 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

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 (PubChem CID 166463512) has the molecular formula C30H32ClF4N6O4+ and a molecular weight of 652.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID166463512
Molecular FormulaC30H32ClF4N6O4+
Molecular Weight652.07 g/mol
Exact Mass651.21
IUPAC NameN-[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
SMILESCn1c(-c2ccc(OC(F)F)c(F)c2F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C[N+]3(C)CCCC3)CC2)c(Cl)c1
InChIInChI=1S/C30H31ClF4N6O4/c1-38-22(20-7-8-23(45-30(34)35)26(33)25(20)32)16-36-27(38)28(43)37-18-5-6-19(21(31)15-18)29(44)40-11-9-39(10-12-40)24(42)17-41(2)13-3-4-14-41/h5-8,15-16,30H,3-4,9-14,17H2,1-2H3/p+1
InChIKeyOOXMUQCOAFNEMJ-UHFFFAOYSA-O
XLogP4.40
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.07
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(-c2ccc(OC(F)F)c(F)c2F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C[N+]3(C)CCCC3)CC2)c(Cl)c1.
What is the InChIKey of 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?
The InChIKey is OOXMUQCOAFNEMJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H31ClF4N6O4/c1-38-22(20-7-8-23(45-30(34)35)26(33)25(20)32)16-36-27(38)28(43)37-18-5-6-19(21(31)15-18)29(44)40-11-9-39(10-12-40)24(42)17-41(2)13-3-4-14-41/h5-8,15-16,30H,3-4,9-14,17H2,1-2H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 652.07 g/mol, XLogP of 4.40, 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-[2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 166463512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).