bis[6-[4-(difluoromethoxy)phenyl]-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]methanone

C49H52F4N6O3 — CID 174695414

IUPACbis[6-[4-(difluoromethoxy)phenyl]-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]methanone
SMILESCN(C)CC1CCN(c2c(C(=O)c3cnc4ccc(-c5ccc(OC(F)F)cc5)cc4c3N3CCC(CN(C)C)CC3)cnc3ccc(-c4ccc(OC(F)F)cc4)cc23)CC1
InChIInChI=1S/C49H52F4N6O3/c1-56(2)29-31-17-21-58(22-18-31)45-39-25-35(33-5-11-37(12-6-33)61-48(50)51)9-15-43(39)54-27-41(45)47(60)42-28-55-44-16-10-36(34-7-13-38(14-8-34)62-49(52)53)26-40(44)46(42)59-23-19-32(20-24-59)30-57(3)4/h5-16,25-28,31-32,48-49H,17-24,29-30H2,1-4H3
InChIKeyPASZDACKISBFLN-UHFFFAOYSA-N
MW848.99 g/mol
LogP10.11
Rot. Bonds14

About bis[6-[4-(difluoromethoxy)phenyl]-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]methanone

bis[6-[4-(difluoromethoxy)phenyl]-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]methanone (PubChem CID 174695414) has the molecular formula C49H52F4N6O3 and a molecular weight of 848.99 g/mol. Its IUPAC name is bis[6-[4-(difluoromethoxy)phenyl]-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]methanone.

Molecular Properties

Compound Namebis[6-[4-(difluoromethoxy)phenyl]-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]methanone
PubChem CID174695414
Molecular FormulaC49H52F4N6O3
Molecular Weight848.99 g/mol
Exact Mass848.40
IUPAC Namebis[6-[4-(difluoromethoxy)phenyl]-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]methanone
SMILESCN(C)CC1CCN(c2c(C(=O)c3cnc4ccc(-c5ccc(OC(F)F)cc5)cc4c3N3CCC(CN(C)C)CC3)cnc3ccc(-c4ccc(OC(F)F)cc4)cc23)CC1
InChIInChI=1S/C49H52F4N6O3/c1-56(2)29-31-17-21-58(22-18-31)45-39-25-35(33-5-11-37(12-6-33)61-48(50)51)9-15-43(39)54-27-41(45)47(60)42-28-55-44-16-10-36(34-7-13-38(14-8-34)62-49(52)53)26-40(44)46(42)59-23-19-32(20-24-59)30-57(3)4/h5-16,25-28,31-32,48-49H,17-24,29-30H2,1-4H3
InChIKeyPASZDACKISBFLN-UHFFFAOYSA-N
XLogP10.11
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.99
LogP ≤ 510.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of bis[6-[4-(difluoromethoxy)phenyl]-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]methanone?
The IUPAC name of bis[6-[4-(difluoromethoxy)phenyl]-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]methanone (CID 174695414) is bis[6-[4-(difluoromethoxy)phenyl]-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]methanone.
What is the SMILES notation for bis[6-[4-(difluoromethoxy)phenyl]-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]methanone?
The canonical SMILES for bis[6-[4-(difluoromethoxy)phenyl]-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]methanone is CN(C)CC1CCN(c2c(C(=O)c3cnc4ccc(-c5ccc(OC(F)F)cc5)cc4c3N3CCC(CN(C)C)CC3)cnc3ccc(-c4ccc(OC(F)F)cc4)cc23)CC1.
What is the InChIKey of bis[6-[4-(difluoromethoxy)phenyl]-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]methanone?
The InChIKey is PASZDACKISBFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H52F4N6O3/c1-56(2)29-31-17-21-58(22-18-31)45-39-25-35(33-5-11-37(12-6-33)61-48(50)51)9-15-43(39)54-27-41(45)47(60)42-28-55-44-16-10-36(34-7-13-38(14-8-34)62-49(52)53)26-40(44)46(42)59-23-19-32(20-24-59)30-57(3)4/h5-16,25-28,31-32,48-49H,17-24,29-30H2,1-4H3.
What are the key properties of bis[6-[4-(difluoromethoxy)phenyl]-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]methanone?
bis[6-[4-(difluoromethoxy)phenyl]-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]methanone has a molecular weight of 848.99 g/mol, XLogP of 10.11, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[6-[4-(difluoromethoxy)phenyl]-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]methanone is sourced from PubChem (CID 174695414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).