3-[4-[4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]-2-ethylbenzoyl]piperazine-1-carbonyl]pentyl-methyl-(pyrrolidin-3-ylmethyl)azanium

C37H48F4N7O4+ — CID 166463626

IUPAC3-[4-[4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]-2-ethylbenzoyl]piperazine-1-carbonyl]pentyl-methyl-(pyrrolidin-3-ylmethyl)azanium
SMILESCCc1cc(NC(=O)c2ncc(-c3ccc(OC(F)F)c(F)c3F)n2C)ccc1C(=O)N1CCN(C(=O)C(CC)CC[NH+](C)CC2CCNC2)CC1
InChIInChI=1S/C37H47F4N7O4/c1-5-24(12-14-45(3)22-23-11-13-42-20-23)35(50)47-15-17-48(18-16-47)36(51)27-8-7-26(19-25(27)6-2)44-34(49)33-43-21-29(46(33)4)28-9-10-30(52-37(40)41)32(39)31(28)38/h7-10,19,21,23-24,37,42H,5-6,11-18,20,22H2,1-4H3,(H,44,49)/p+1
InChIKeyLISAJGDNHREWQX-UHFFFAOYSA-O
MW730.83 g/mol
LogP3.61
Rot. Bonds14

About 3-[4-[4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]-2-ethylbenzoyl]piperazine-1-carbonyl]pentyl-methyl-(pyrrolidin-3-ylmethyl)azanium

3-[4-[4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]-2-ethylbenzoyl]piperazine-1-carbonyl]pentyl-methyl-(pyrrolidin-3-ylmethyl)azanium (PubChem CID 166463626) has the molecular formula C37H48F4N7O4+ and a molecular weight of 730.83 g/mol. Its IUPAC name is 3-[4-[4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]-2-ethylbenzoyl]piperazine-1-carbonyl]pentyl-methyl-(pyrrolidin-3-ylmethyl)azanium.

Molecular Properties

Compound Name3-[4-[4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]-2-ethylbenzoyl]piperazine-1-carbonyl]pentyl-methyl-(pyrrolidin-3-ylmethyl)azanium
PubChem CID166463626
Molecular FormulaC37H48F4N7O4+
Molecular Weight730.83 g/mol
Exact Mass730.37
IUPAC Name3-[4-[4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]-2-ethylbenzoyl]piperazine-1-carbonyl]pentyl-methyl-(pyrrolidin-3-ylmethyl)azanium
SMILESCCc1cc(NC(=O)c2ncc(-c3ccc(OC(F)F)c(F)c3F)n2C)ccc1C(=O)N1CCN(C(=O)C(CC)CC[NH+](C)CC2CCNC2)CC1
InChIInChI=1S/C37H47F4N7O4/c1-5-24(12-14-45(3)22-23-11-13-42-20-23)35(50)47-15-17-48(18-16-47)36(51)27-8-7-26(19-25(27)6-2)44-34(49)33-43-21-29(46(33)4)28-9-10-30(52-37(40)41)32(39)31(28)38/h7-10,19,21,23-24,37,42H,5-6,11-18,20,22H2,1-4H3,(H,44,49)/p+1
InChIKeyLISAJGDNHREWQX-UHFFFAOYSA-O
XLogP3.61
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500730.83
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[4-[4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]-2-ethylbenzoyl]piperazine-1-carbonyl]pentyl-methyl-(pyrrolidin-3-ylmethyl)azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]-2-ethylbenzoyl]piperazine-1-carbonyl]pentyl-methyl-(pyrrolidin-3-ylmethyl)azanium?
The IUPAC name of 3-[4-[4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]-2-ethylbenzoyl]piperazine-1-carbonyl]pentyl-methyl-(pyrrolidin-3-ylmethyl)azanium (CID 166463626) is 3-[4-[4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]-2-ethylbenzoyl]piperazine-1-carbonyl]pentyl-methyl-(pyrrolidin-3-ylmethyl)azanium.
What is the SMILES notation for 3-[4-[4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]-2-ethylbenzoyl]piperazine-1-carbonyl]pentyl-methyl-(pyrrolidin-3-ylmethyl)azanium?
The canonical SMILES for 3-[4-[4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]-2-ethylbenzoyl]piperazine-1-carbonyl]pentyl-methyl-(pyrrolidin-3-ylmethyl)azanium is CCc1cc(NC(=O)c2ncc(-c3ccc(OC(F)F)c(F)c3F)n2C)ccc1C(=O)N1CCN(C(=O)C(CC)CC[NH+](C)CC2CCNC2)CC1.
What is the InChIKey of 3-[4-[4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]-2-ethylbenzoyl]piperazine-1-carbonyl]pentyl-methyl-(pyrrolidin-3-ylmethyl)azanium?
The InChIKey is LISAJGDNHREWQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H47F4N7O4/c1-5-24(12-14-45(3)22-23-11-13-42-20-23)35(50)47-15-17-48(18-16-47)36(51)27-8-7-26(19-25(27)6-2)44-34(49)33-43-21-29(46(33)4)28-9-10-30(52-37(40)41)32(39)31(28)38/h7-10,19,21,23-24,37,42H,5-6,11-18,20,22H2,1-4H3,(H,44,49)/p+1.
What are the key properties of 3-[4-[4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]-2-ethylbenzoyl]piperazine-1-carbonyl]pentyl-methyl-(pyrrolidin-3-ylmethyl)azanium?
3-[4-[4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]-2-ethylbenzoyl]piperazine-1-carbonyl]pentyl-methyl-(pyrrolidin-3-ylmethyl)azanium has a molecular weight of 730.83 g/mol, XLogP of 3.61, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]-2-ethylbenzoyl]piperazine-1-carbonyl]pentyl-methyl-(pyrrolidin-3-ylmethyl)azanium is sourced from PubChem (CID 166463626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).