1-[[1-[2-[2-chloro-N-phenylsulfanyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-5-methylpyrimidine-2,4-dione

C26H26ClF3N4O3S — CID 142344875

IUPAC1-[[1-[2-[2-chloro-N-phenylsulfanyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CC2CCCN(C(=O)CN(Sc3ccccc3)c3cc(C(F)(F)F)ccc3Cl)C2)c(=O)[nH]c1=O
InChIInChI=1S/C26H26ClF3N4O3S/c1-17-13-33(25(37)31-24(17)36)15-18-6-5-11-32(14-18)23(35)16-34(38-20-7-3-2-4-8-20)22-12-19(26(28,29)30)9-10-21(22)27/h2-4,7-10,12-13,18H,5-6,11,14-16H2,1H3,(H,31,36,37)
InChIKeyHXEKXWFOGPGKQC-UHFFFAOYSA-N
MW567.03 g/mol
LogP4.97
Rot. Bonds7

About 1-[[1-[2-[2-chloro-N-phenylsulfanyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-5-methylpyrimidine-2,4-dione

1-[[1-[2-[2-chloro-N-phenylsulfanyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-5-methylpyrimidine-2,4-dione (PubChem CID 142344875) has the molecular formula C26H26ClF3N4O3S and a molecular weight of 567.03 g/mol. Its IUPAC name is 1-[[1-[2-[2-chloro-N-phenylsulfanyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[1-[2-[2-chloro-N-phenylsulfanyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-5-methylpyrimidine-2,4-dione
PubChem CID142344875
Molecular FormulaC26H26ClF3N4O3S
Molecular Weight567.03 g/mol
Exact Mass566.14
IUPAC Name1-[[1-[2-[2-chloro-N-phenylsulfanyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CC2CCCN(C(=O)CN(Sc3ccccc3)c3cc(C(F)(F)F)ccc3Cl)C2)c(=O)[nH]c1=O
InChIInChI=1S/C26H26ClF3N4O3S/c1-17-13-33(25(37)31-24(17)36)15-18-6-5-11-32(14-18)23(35)16-34(38-20-7-3-2-4-8-20)22-12-19(26(28,29)30)9-10-21(22)27/h2-4,7-10,12-13,18H,5-6,11,14-16H2,1H3,(H,31,36,37)
InChIKeyHXEKXWFOGPGKQC-UHFFFAOYSA-N
XLogP4.97
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.03
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfanyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3-(2,2-difluoroethyl)urea
CID 142344982
N-[[1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]piperidin-3-yl]methyl]pyridine-3-carboxamide
CID 72837742
3-[1-[2-methyl-5-(trifluoromethyl)benzoyl]piperidin-3-yl]propanoic acid
CID 91795487
N-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3,3-difluoroazetidine-1-carboxamide
CID 142344926
N-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide
CID 1160808
1-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3-[(1R,2R)-2-fluorocyclopropyl]urea
CID 162607984
(3S)-3-(aminomethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 165430451
2-phenylsulfanyl-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 154885884
2-amino-1-[(3S)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanone
CID 95550375
3-methoxy-4-[[1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]piperidin-3-yl]methoxy]benzonitrile
CID 155501347
N-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-(1,1-dimethylpiperidin-1-ium-4-yl)-2-oxobutyl]benzenesulfonamide
CID 161319302
1-[3-(methylaminomethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 119395870

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-[2-chloro-N-phenylsulfanyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[[1-[2-[2-chloro-N-phenylsulfanyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-5-methylpyrimidine-2,4-dione (CID 142344875) is 1-[[1-[2-[2-chloro-N-phenylsulfanyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[[1-[2-[2-chloro-N-phenylsulfanyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[[1-[2-[2-chloro-N-phenylsulfanyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-5-methylpyrimidine-2,4-dione is Cc1cn(CC2CCCN(C(=O)CN(Sc3ccccc3)c3cc(C(F)(F)F)ccc3Cl)C2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[[1-[2-[2-chloro-N-phenylsulfanyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is HXEKXWFOGPGKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N4O3S/c1-17-13-33(25(37)31-24(17)36)15-18-6-5-11-32(14-18)23(35)16-34(38-20-7-3-2-4-8-20)22-12-19(26(28,29)30)9-10-21(22)27/h2-4,7-10,12-13,18H,5-6,11,14-16H2,1H3,(H,31,36,37).
What are the key properties of 1-[[1-[2-[2-chloro-N-phenylsulfanyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-5-methylpyrimidine-2,4-dione?
1-[[1-[2-[2-chloro-N-phenylsulfanyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 567.03 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[2-[2-chloro-N-phenylsulfanyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 142344875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).