1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-methoxy-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]propan-2-one;4-[[3-methoxy-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline

C42H37ClF3N7O5 — CID 159331613

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-methoxy-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]propan-2-one;4-[[3-methoxy-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline
SMILESCOc1c(Oc2ccc(CC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccnc1-c1cnn(C)c1.COc1c(Oc2ccc(N)cc2)ccnc1-c1cnn(C)c1
InChIInChI=1S/C26H21ClF3N3O3.C16H16N4O2/c1-33-15-18(14-32-33)24-25(35-2)23(9-10-31-24)36-20-6-3-16(4-7-20)11-19(34)12-17-5-8-22(27)21(13-17)26(28,29)30;1-20-10-11(9-19-20)15-16(21-2)14(7-8-18-15)22-13-5-3-12(17)4-6-13/h3-10,13-15H,11-12H2,1-2H3;3-10H,17H2,1-2H3
InChIKeyLFAMGEHDOGLHKB-UHFFFAOYSA-N
MW812.25 g/mol
LogP9.17
Rot. Bonds12

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-methoxy-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]propan-2-one;4-[[3-methoxy-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-methoxy-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]propan-2-one;4-[[3-methoxy-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline (PubChem CID 159331613) has the molecular formula C42H37ClF3N7O5 and a molecular weight of 812.25 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-methoxy-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]propan-2-one;4-[[3-methoxy-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-methoxy-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]propan-2-one;4-[[3-methoxy-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline
PubChem CID159331613
Molecular FormulaC42H37ClF3N7O5
Molecular Weight812.25 g/mol
Exact Mass811.25
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-methoxy-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]propan-2-one;4-[[3-methoxy-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline
SMILESCOc1c(Oc2ccc(CC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccnc1-c1cnn(C)c1.COc1c(Oc2ccc(N)cc2)ccnc1-c1cnn(C)c1
InChIInChI=1S/C26H21ClF3N3O3.C16H16N4O2/c1-33-15-18(14-32-33)24-25(35-2)23(9-10-31-24)36-20-6-3-16(4-7-20)11-19(34)12-17-5-8-22(27)21(13-17)26(28,29)30;1-20-10-11(9-19-20)15-16(21-2)14(7-8-18-15)22-13-5-3-12(17)4-6-13/h3-10,13-15H,11-12H2,1-2H3;3-10H,17H2,1-2H3
InChIKeyLFAMGEHDOGLHKB-UHFFFAOYSA-N
XLogP9.17
TPSA141.43 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.25
LogP ≤ 59.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-(methylamino)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]propan-2-one
CID 148966679
4-chloro-N-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide;4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline
CID 160612400
4-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutanoic acid
CID 158527066
1-[4-[[5-[3-(4-acetylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-[3-(4-methylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]propan-2-one
CID 158602423
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-[2-(trifluoromethyl)phenyl]pentane-2,4-dione
CID 58249411
8-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-fluorophenoxy]-4H-pyrido[2,3-b]pyrazin-3-one
CID 152922083
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 118449697
1-(4-aminophenyl)-3-(3,4-dichlorophenyl)propan-2-one
CID 116549406
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-fluoro-4-quinoxalin-6-yloxyphenyl)propan-2-one
CID 147338407
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(6-methoxyquinolin-4-yl)oxyphenyl]urea
CID 46198423
1-(3-chlorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]pentane-2,4-dione
CID 58249375
1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)propan-2-one
CID 39445145

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-methoxy-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]propan-2-one;4-[[3-methoxy-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-methoxy-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]propan-2-one;4-[[3-methoxy-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline (CID 159331613) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-methoxy-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]propan-2-one;4-[[3-methoxy-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-methoxy-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]propan-2-one;4-[[3-methoxy-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-methoxy-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]propan-2-one;4-[[3-methoxy-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline is COc1c(Oc2ccc(CC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccnc1-c1cnn(C)c1.COc1c(Oc2ccc(N)cc2)ccnc1-c1cnn(C)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-methoxy-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]propan-2-one;4-[[3-methoxy-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline?
The InChIKey is LFAMGEHDOGLHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N3O3.C16H16N4O2/c1-33-15-18(14-32-33)24-25(35-2)23(9-10-31-24)36-20-6-3-16(4-7-20)11-19(34)12-17-5-8-22(27)21(13-17)26(28,29)30;1-20-10-11(9-19-20)15-16(21-2)14(7-8-18-15)22-13-5-3-12(17)4-6-13/h3-10,13-15H,11-12H2,1-2H3;3-10H,17H2,1-2H3.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-methoxy-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]propan-2-one;4-[[3-methoxy-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-methoxy-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]propan-2-one;4-[[3-methoxy-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline has a molecular weight of 812.25 g/mol, XLogP of 9.17, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-methoxy-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]propan-2-one;4-[[3-methoxy-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline is sourced from PubChem (CID 159331613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).