2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N,N'-bis[4-methyl-2-(4-propan-2-ylpiperazin-1-yl)quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenoxy]butanediamide

C50H53ClF6N10O6 — CID 87952817

IUPAC2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N,N'-bis[4-methyl-2-(4-propan-2-ylpiperazin-1-yl)quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenoxy]butanediamide
SMILESCc1nc(N2CCN(C(C)C)CC2)nc2ccc(NC(=O)C(Oc3ccc(OC(F)(F)F)cc3)C(Oc3ccc(OC(F)(F)F)cc3Cl)C(=O)Nc3ccc4nc(N5CCN(C(C)C)CC5)nc(C)c4c3)cc12
InChIInChI=1S/C50H53ClF6N10O6/c1-28(2)64-17-21-66(22-18-64)47-58-30(5)37-25-32(7-14-40(37)62-47)60-45(68)43(70-34-9-11-35(12-10-34)72-49(52,53)54)44(71-42-16-13-36(27-39(42)51)73-50(55,56)57)46(69)61-33-8-15-41-38(26-33)31(6)59-48(63-41)67-23-19-65(20-24-67)29(3)4/h7-16,25-29,43-44H,17-24H2,1-6H3,(H,60,68)(H,61,69)
InChIKeyKSWNGXVTWFDZAY-UHFFFAOYSA-N
MW1039.48 g/mol
LogP9.17
Rot. Bonds15

About 2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N,N'-bis[4-methyl-2-(4-propan-2-ylpiperazin-1-yl)quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenoxy]butanediamide

2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N,N'-bis[4-methyl-2-(4-propan-2-ylpiperazin-1-yl)quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenoxy]butanediamide (PubChem CID 87952817) has the molecular formula C50H53ClF6N10O6 and a molecular weight of 1039.48 g/mol. Its IUPAC name is 2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N,N'-bis[4-methyl-2-(4-propan-2-ylpiperazin-1-yl)quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenoxy]butanediamide.

Molecular Properties

Compound Name2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N,N'-bis[4-methyl-2-(4-propan-2-ylpiperazin-1-yl)quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenoxy]butanediamide
PubChem CID87952817
Molecular FormulaC50H53ClF6N10O6
Molecular Weight1039.48 g/mol
Exact Mass1038.37
IUPAC Name2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N,N'-bis[4-methyl-2-(4-propan-2-ylpiperazin-1-yl)quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenoxy]butanediamide
SMILESCc1nc(N2CCN(C(C)C)CC2)nc2ccc(NC(=O)C(Oc3ccc(OC(F)(F)F)cc3)C(Oc3ccc(OC(F)(F)F)cc3Cl)C(=O)Nc3ccc4nc(N5CCN(C(C)C)CC5)nc(C)c4c3)cc12
InChIInChI=1S/C50H53ClF6N10O6/c1-28(2)64-17-21-66(22-18-64)47-58-30(5)37-25-32(7-14-40(37)62-47)60-45(68)43(70-34-9-11-35(12-10-34)72-49(52,53)54)44(71-42-16-13-36(27-39(42)51)73-50(55,56)57)46(69)61-33-8-15-41-38(26-33)31(6)59-48(63-41)67-23-19-65(20-24-67)29(3)4/h7-16,25-29,43-44H,17-24H2,1-6H3,(H,60,68)(H,61,69)
InChIKeyKSWNGXVTWFDZAY-UHFFFAOYSA-N
XLogP9.17
TPSA159.64 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.48
LogP ≤ 59.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N,N'-bis[4-methyl-2-(4-propan-2-ylpiperazin-1-yl)quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenoxy]butanediamide with MolForge

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Related Compounds

2,3-bis(2,4-dichlorophenoxy)-N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylquinazolin-6-yl]-N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinazolin-6-yl]butanediamide
CID 87952872
(E)-N-[2-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-4-methylquinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]but-2-enamide
CID 70687537
N-[4-methyl-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-6-yl]-2-[4-(trifluoromethyl)phenoxy]acetamide;N-[4-methyl-2-(4-methylpiperazin-1-yl)quinazolin-6-yl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 87952789
(2S)-2-(2,4-dichlorophenoxy)-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]propanamide
CID 92654185
(2R)-2-(2,4-dichlorophenoxy)-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]propanamide
CID 92654184
N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[2,3-d]pyrimidin-6-yl]-N'-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2,3-bis[4-(trifluoromethyl)phenoxy]butanediamide
CID 87953044
N-[4-methyl-2-(4-piperidin-1-ylpiperidin-1-yl)quinazolin-6-yl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 11713436
2-(2-chloro-4-nitrophenoxy)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 18281666
N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)-2-[4-(trifluoromethoxy)phenoxy]acetamide
CID 11705240
N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylquinazolin-6-yl]-2-[4-[(trifluoro-λ4-sulfanyl)methoxy]phenoxy]acetamide
CID 140504111
1-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 24945759
2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 55829823

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N,N'-bis[4-methyl-2-(4-propan-2-ylpiperazin-1-yl)quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenoxy]butanediamide?
The IUPAC name of 2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N,N'-bis[4-methyl-2-(4-propan-2-ylpiperazin-1-yl)quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenoxy]butanediamide (CID 87952817) is 2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N,N'-bis[4-methyl-2-(4-propan-2-ylpiperazin-1-yl)quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenoxy]butanediamide.
What is the SMILES notation for 2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N,N'-bis[4-methyl-2-(4-propan-2-ylpiperazin-1-yl)quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenoxy]butanediamide?
The canonical SMILES for 2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N,N'-bis[4-methyl-2-(4-propan-2-ylpiperazin-1-yl)quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenoxy]butanediamide is Cc1nc(N2CCN(C(C)C)CC2)nc2ccc(NC(=O)C(Oc3ccc(OC(F)(F)F)cc3)C(Oc3ccc(OC(F)(F)F)cc3Cl)C(=O)Nc3ccc4nc(N5CCN(C(C)C)CC5)nc(C)c4c3)cc12.
What is the InChIKey of 2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N,N'-bis[4-methyl-2-(4-propan-2-ylpiperazin-1-yl)quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenoxy]butanediamide?
The InChIKey is KSWNGXVTWFDZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H53ClF6N10O6/c1-28(2)64-17-21-66(22-18-64)47-58-30(5)37-25-32(7-14-40(37)62-47)60-45(68)43(70-34-9-11-35(12-10-34)72-49(52,53)54)44(71-42-16-13-36(27-39(42)51)73-50(55,56)57)46(69)61-33-8-15-41-38(26-33)31(6)59-48(63-41)67-23-19-65(20-24-67)29(3)4/h7-16,25-29,43-44H,17-24H2,1-6H3,(H,60,68)(H,61,69).
What are the key properties of 2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N,N'-bis[4-methyl-2-(4-propan-2-ylpiperazin-1-yl)quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenoxy]butanediamide?
2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N,N'-bis[4-methyl-2-(4-propan-2-ylpiperazin-1-yl)quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenoxy]butanediamide has a molecular weight of 1039.48 g/mol, XLogP of 9.17, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N,N'-bis[4-methyl-2-(4-propan-2-ylpiperazin-1-yl)quinazolin-6-yl]-3-[4-(trifluoromethoxy)phenoxy]butanediamide is sourced from PubChem (CID 87952817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).