2-[[1-[4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-methoxyethoxy)quinolin-3-yl]methyl]phenyl]pyrazol-3-yl]methoxy]-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile

C63H49Cl3F3N9O5 — CID 146259702

IUPAC2-[[1-[4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-methoxyethoxy)quinolin-3-yl]methyl]phenyl]pyrazol-3-yl]methoxy]-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile
SMILESCOCCOc1nc2ccc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2ccc(COc3nc4ccc(C(O)(c5ccc(Cl)cc5)c5cncn5C)cc4c(C#N)c3Cc3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C63H49Cl3F3N9O5/c1-76-36-71-33-56(76)61(79,40-10-16-45(64)17-11-40)43-14-22-54-49(30-43)53(32-70)50(28-38-4-8-42(9-5-38)63(67,68)69)59(73-54)83-35-47-24-25-78(75-47)48-20-6-39(7-21-48)29-52-58(66)51-31-44(15-23-55(51)74-60(52)82-27-26-81-3)62(80,57-34-72-37-77(57)2)41-12-18-46(65)19-13-41/h4-25,30-31,33-34,36-37,79-80H,26-29,35H2,1-3H3
InChIKeyQRXQKDUJSVLRPE-UHFFFAOYSA-N
MW1175.50 g/mol
LogP12.64
Rot. Bonds18

About 2-[[1-[4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-methoxyethoxy)quinolin-3-yl]methyl]phenyl]pyrazol-3-yl]methoxy]-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile

2-[[1-[4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-methoxyethoxy)quinolin-3-yl]methyl]phenyl]pyrazol-3-yl]methoxy]-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile (PubChem CID 146259702) has the molecular formula C63H49Cl3F3N9O5 and a molecular weight of 1175.50 g/mol. Its IUPAC name is 2-[[1-[4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-methoxyethoxy)quinolin-3-yl]methyl]phenyl]pyrazol-3-yl]methoxy]-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile.

Molecular Properties

Compound Name2-[[1-[4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-methoxyethoxy)quinolin-3-yl]methyl]phenyl]pyrazol-3-yl]methoxy]-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile
PubChem CID146259702
Molecular FormulaC63H49Cl3F3N9O5
Molecular Weight1175.50 g/mol
Exact Mass1173.29
IUPAC Name2-[[1-[4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-methoxyethoxy)quinolin-3-yl]methyl]phenyl]pyrazol-3-yl]methoxy]-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile
SMILESCOCCOc1nc2ccc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2ccc(COc3nc4ccc(C(O)(c5ccc(Cl)cc5)c5cncn5C)cc4c(C#N)c3Cc3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C63H49Cl3F3N9O5/c1-76-36-71-33-56(76)61(79,40-10-16-45(64)17-11-40)43-14-22-54-49(30-43)53(32-70)50(28-38-4-8-42(9-5-38)63(67,68)69)59(73-54)83-35-47-24-25-78(75-47)48-20-6-39(7-21-48)29-52-58(66)51-31-44(15-23-55(51)74-60(52)82-27-26-81-3)62(80,57-34-72-37-77(57)2)41-12-18-46(65)19-13-41/h4-25,30-31,33-34,36-37,79-80H,26-29,35H2,1-3H3
InChIKeyQRXQKDUJSVLRPE-UHFFFAOYSA-N
XLogP12.64
TPSA171.18 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001175.50
LogP ≤ 512.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[[1-[4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-methoxyethoxy)quinolin-3-yl]methyl]phenyl]pyrazol-3-yl]methoxy]-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-methoxyethoxy)quinolin-3-yl]methyl]phenyl]pyrazol-3-yl]methoxy]-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile?
The IUPAC name of 2-[[1-[4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-methoxyethoxy)quinolin-3-yl]methyl]phenyl]pyrazol-3-yl]methoxy]-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile (CID 146259702) is 2-[[1-[4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-methoxyethoxy)quinolin-3-yl]methyl]phenyl]pyrazol-3-yl]methoxy]-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile.
What is the SMILES notation for 2-[[1-[4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-methoxyethoxy)quinolin-3-yl]methyl]phenyl]pyrazol-3-yl]methoxy]-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile?
The canonical SMILES for 2-[[1-[4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-methoxyethoxy)quinolin-3-yl]methyl]phenyl]pyrazol-3-yl]methoxy]-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile is COCCOc1nc2ccc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2ccc(COc3nc4ccc(C(O)(c5ccc(Cl)cc5)c5cncn5C)cc4c(C#N)c3Cc3ccc(C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 2-[[1-[4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-methoxyethoxy)quinolin-3-yl]methyl]phenyl]pyrazol-3-yl]methoxy]-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile?
The InChIKey is QRXQKDUJSVLRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H49Cl3F3N9O5/c1-76-36-71-33-56(76)61(79,40-10-16-45(64)17-11-40)43-14-22-54-49(30-43)53(32-70)50(28-38-4-8-42(9-5-38)63(67,68)69)59(73-54)83-35-47-24-25-78(75-47)48-20-6-39(7-21-48)29-52-58(66)51-31-44(15-23-55(51)74-60(52)82-27-26-81-3)62(80,57-34-72-37-77(57)2)41-12-18-46(65)19-13-41/h4-25,30-31,33-34,36-37,79-80H,26-29,35H2,1-3H3.
What are the key properties of 2-[[1-[4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-methoxyethoxy)quinolin-3-yl]methyl]phenyl]pyrazol-3-yl]methoxy]-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile?
2-[[1-[4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-methoxyethoxy)quinolin-3-yl]methyl]phenyl]pyrazol-3-yl]methoxy]-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile has a molecular weight of 1175.50 g/mol, XLogP of 12.64, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-methoxyethoxy)quinolin-3-yl]methyl]phenyl]pyrazol-3-yl]methoxy]-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile is sourced from PubChem (CID 146259702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).