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

C26H22ClF3N4O2 — CID 148966679

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-(methylamino)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]propan-2-one
SMILESCNc1c(Oc2ccc(CC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccnc1-c1cnn(C)c1
InChIInChI=1S/C26H22ClF3N4O2/c1-31-25-23(9-10-32-24(25)18-14-33-34(2)15-18)36-20-6-3-16(4-7-20)11-19(35)12-17-5-8-22(27)21(13-17)26(28,29)30/h3-10,13-15,31H,11-12H2,1-2H3
InChIKeyPSYYFRDSMPRDJW-UHFFFAOYSA-N
MW514.94 g/mol
LogP6.34
Rot. Bonds8

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-(methylamino)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]propan-2-one (PubChem CID 148966679) has the molecular formula C26H22ClF3N4O2 and a molecular weight of 514.94 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-(methylamino)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-(methylamino)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]propan-2-one
PubChem CID148966679
Molecular FormulaC26H22ClF3N4O2
Molecular Weight514.94 g/mol
Exact Mass514.14
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-(methylamino)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]propan-2-one
SMILESCNc1c(Oc2ccc(CC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccnc1-c1cnn(C)c1
InChIInChI=1S/C26H22ClF3N4O2/c1-31-25-23(9-10-32-24(25)18-14-33-34(2)15-18)36-20-6-3-16(4-7-20)11-19(35)12-17-5-8-22(27)21(13-17)26(28,29)30/h3-10,13-15,31H,11-12H2,1-2H3
InChIKeyPSYYFRDSMPRDJW-UHFFFAOYSA-N
XLogP6.34
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.94
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
4-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutanoic acid
CID 158527066
8-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-fluorophenoxy]-4H-pyrido[2,3-b]pyrazin-3-one
CID 152922083
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
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-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 68784559
4-chloro-N-[3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide
CID 23649362
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-fluoro-4-quinoxalin-6-yloxyphenyl)propan-2-one
CID 147338407
2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methylsulfanyl]-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one;2,2,2-trifluoroacetic acid
CID 118481042
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 118449697
2-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]benzenethiol
CID 163934804
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-nitrophenyl]urea
CID 66550823

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-(methylamino)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]propan-2-one?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-(methylamino)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]propan-2-one (CID 148966679) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-(methylamino)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]propan-2-one.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-(methylamino)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]propan-2-one?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-(methylamino)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]propan-2-one is CNc1c(Oc2ccc(CC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccnc1-c1cnn(C)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-(methylamino)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]propan-2-one?
The InChIKey is PSYYFRDSMPRDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N4O2/c1-31-25-23(9-10-32-24(25)18-14-33-34(2)15-18)36-20-6-3-16(4-7-20)11-19(35)12-17-5-8-22(27)21(13-17)26(28,29)30/h3-10,13-15,31H,11-12H2,1-2H3.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-(methylamino)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]propan-2-one?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-(methylamino)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]propan-2-one has a molecular weight of 514.94 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-(methylamino)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]propan-2-one is sourced from PubChem (CID 148966679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).