N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-2-methyl-2-[2-(trifluoromethyl)-9H-xanthen-9-yl]propanamide

C31H22F4N2O2S — CID 24955042

IUPACN-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-2-methyl-2-[2-(trifluoromethyl)-9H-xanthen-9-yl]propanamide
SMILESCC(C)(C(=O)Nc1nc(-c2ccc(F)c3ccccc23)cs1)C1c2ccccc2Oc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C31H22F4N2O2S/c1-30(2,27-21-9-5-6-10-25(21)39-26-14-11-17(15-22(26)27)31(33,34)35)28(38)37-29-36-24(16-40-29)20-12-13-23(32)19-8-4-3-7-18(19)20/h3-16,27H,1-2H3,(H,36,37,38)
InChIKeyZDSOTPISGKGQCY-UHFFFAOYSA-N
MW562.59 g/mol
LogP9.02
Rot. Bonds4

About N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-2-methyl-2-[2-(trifluoromethyl)-9H-xanthen-9-yl]propanamide

N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-2-methyl-2-[2-(trifluoromethyl)-9H-xanthen-9-yl]propanamide (PubChem CID 24955042) has the molecular formula C31H22F4N2O2S and a molecular weight of 562.59 g/mol. Its IUPAC name is N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-2-methyl-2-[2-(trifluoromethyl)-9H-xanthen-9-yl]propanamide.

Molecular Properties

Compound NameN-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-2-methyl-2-[2-(trifluoromethyl)-9H-xanthen-9-yl]propanamide
PubChem CID24955042
Molecular FormulaC31H22F4N2O2S
Molecular Weight562.59 g/mol
Exact Mass562.13
IUPAC NameN-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-2-methyl-2-[2-(trifluoromethyl)-9H-xanthen-9-yl]propanamide
SMILESCC(C)(C(=O)Nc1nc(-c2ccc(F)c3ccccc23)cs1)C1c2ccccc2Oc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C31H22F4N2O2S/c1-30(2,27-21-9-5-6-10-25(21)39-26-14-11-17(15-22(26)27)31(33,34)35)28(38)37-29-36-24(16-40-29)20-12-13-23(32)19-8-4-3-7-18(19)20/h3-16,27H,1-2H3,(H,36,37,38)
InChIKeyZDSOTPISGKGQCY-UHFFFAOYSA-N
XLogP9.02
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.59
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-bromo-N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pentacyclo[6.6.3.02,7.09,14.015,17]heptadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 142854106
ethane;2-(3-hydroxy-9H-xanthen-9-yl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 143629948
2-methyl-2-[(5S)-2-(3-methylphenyl)-5H-chromeno[2,3-b]pyridin-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 56595708
N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-1-hydroxy-9-methyltricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxamide
CID 163995291
N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 17404298
2-[3-(1-aminoethenyl)-9H-xanthen-9-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 89300528
2-[(5S)-2-[4-(4,4-difluoropiperidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide;methane
CID 24772865
N-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide
CID 46918029
1-N,4-N-bis[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]benzene-1,4-dicarboxamide
CID 4116905
N-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-4-fluorobenzamide
CID 3524198
2,2,2-trichloro-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 4674763
4-fluoro-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)benzamide
CID 694785

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-2-methyl-2-[2-(trifluoromethyl)-9H-xanthen-9-yl]propanamide?
The IUPAC name of N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-2-methyl-2-[2-(trifluoromethyl)-9H-xanthen-9-yl]propanamide (CID 24955042) is N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-2-methyl-2-[2-(trifluoromethyl)-9H-xanthen-9-yl]propanamide.
What is the SMILES notation for N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-2-methyl-2-[2-(trifluoromethyl)-9H-xanthen-9-yl]propanamide?
The canonical SMILES for N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-2-methyl-2-[2-(trifluoromethyl)-9H-xanthen-9-yl]propanamide is CC(C)(C(=O)Nc1nc(-c2ccc(F)c3ccccc23)cs1)C1c2ccccc2Oc2ccc(C(F)(F)F)cc21.
What is the InChIKey of N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-2-methyl-2-[2-(trifluoromethyl)-9H-xanthen-9-yl]propanamide?
The InChIKey is ZDSOTPISGKGQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F4N2O2S/c1-30(2,27-21-9-5-6-10-25(21)39-26-14-11-17(15-22(26)27)31(33,34)35)28(38)37-29-36-24(16-40-29)20-12-13-23(32)19-8-4-3-7-18(19)20/h3-16,27H,1-2H3,(H,36,37,38).
What are the key properties of N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-2-methyl-2-[2-(trifluoromethyl)-9H-xanthen-9-yl]propanamide?
N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-2-methyl-2-[2-(trifluoromethyl)-9H-xanthen-9-yl]propanamide has a molecular weight of 562.59 g/mol, XLogP of 9.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-2-methyl-2-[2-(trifluoromethyl)-9H-xanthen-9-yl]propanamide is sourced from PubChem (CID 24955042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).