(2R,3R)-4-[[4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(4-methylpiperazin-1-yl)-2-oxopyrimidin-1-yl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid

C28H26ClF5N4O9 — CID 139407230

IUPAC(2R,3R)-4-[[4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(4-methylpiperazin-1-yl)-2-oxopyrimidin-1-yl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid
SMILESCN1CCN(c2cc(OCc3cc(F)c(Oc4ccc(Cl)c(C(F)(F)F)c4)c(F)c3)nc(=O)n2COC(=O)[C@H](O)[C@@H](O)C(=O)O)CC1
InChIInChI=1S/C28H26ClF5N4O9/c1-36-4-6-37(7-5-36)21-11-20(35-27(44)38(21)13-46-26(43)23(40)22(39)25(41)42)45-12-14-8-18(30)24(19(31)9-14)47-15-2-3-17(29)16(10-15)28(32,33)34/h2-3,8-11,22-23,39-40H,4-7,12-13H2,1H3,(H,41,42)/t22-,23-/m1/s1
InChIKeyYENGNOXTWLDKDV-DHIUTWEWSA-N
MW692.98 g/mol
LogP2.62
Rot. Bonds11

About (2R,3R)-4-[[4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(4-methylpiperazin-1-yl)-2-oxopyrimidin-1-yl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid

(2R,3R)-4-[[4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(4-methylpiperazin-1-yl)-2-oxopyrimidin-1-yl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid (PubChem CID 139407230) has the molecular formula C28H26ClF5N4O9 and a molecular weight of 692.98 g/mol. Its IUPAC name is (2R,3R)-4-[[4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(4-methylpiperazin-1-yl)-2-oxopyrimidin-1-yl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R,3R)-4-[[4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(4-methylpiperazin-1-yl)-2-oxopyrimidin-1-yl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid
PubChem CID139407230
Molecular FormulaC28H26ClF5N4O9
Molecular Weight692.98 g/mol
Exact Mass692.13
IUPAC Name(2R,3R)-4-[[4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(4-methylpiperazin-1-yl)-2-oxopyrimidin-1-yl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid
SMILESCN1CCN(c2cc(OCc3cc(F)c(Oc4ccc(Cl)c(C(F)(F)F)c4)c(F)c3)nc(=O)n2COC(=O)[C@H](O)[C@@H](O)C(=O)O)CC1
InChIInChI=1S/C28H26ClF5N4O9/c1-36-4-6-37(7-5-36)21-11-20(35-27(44)38(21)13-46-26(43)23(40)22(39)25(41)42)45-12-14-8-18(30)24(19(31)9-14)47-15-2-3-17(29)16(10-15)28(32,33)34/h2-3,8-11,22-23,39-40H,4-7,12-13H2,1H3,(H,41,42)/t22-,23-/m1/s1
InChIKeyYENGNOXTWLDKDV-DHIUTWEWSA-N
XLogP2.62
TPSA163.89 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.98
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (2R,3R)-4-[[4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(4-methylpiperazin-1-yl)-2-oxopyrimidin-1-yl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid with MolForge

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Related Compounds

4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-piperazin-4-ium-1-ylpyrimidin-2-one
CID 145108456
4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(3,3-difluoropyrrolidin-1-yl)-1-methylpyrimidin-2-one
CID 121448462
7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-9-oxa-1,4,6-triazatricyclo[6.3.1.04,12]dodeca-6,8(12)-dien-5-one
CID 166928918
(2R)-8-[[4-(3-chloro-4-fluorophenoxy)-3,5-difluorophenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one
CID 77105028
4-[[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methoxy]-1-ethyl-6-methylpyrimidin-2-one
CID 134166720
4-[[4-[(6-chloro-3-pyridinyl)oxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one
CID 121448383
4-[[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methoxy]-6-methyl-1-[(1-methylpyrazol-4-yl)methyl]pyrimidin-2-one
CID 134166721
(2R)-8-[[4-(3,4-difluorophenoxy)-3,5-difluorophenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one
CID 90304105
2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethanol;ethane
CID 145108455
2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethoxy]-5-ethyl-1-methylpyrimidin-4-one
CID 86666243
(2S)-8-[[3,5-difluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one
CID 77105227
3-tert-butyl-7-[[4-[(6-chloro-3-pyridinyl)oxy]-3,5-difluorophenyl]methoxy]-2,2-dimethyl-5-oxo-3H-imidazo[1,2-c]pyrimidine-1-carboxylic acid
CID 90304206

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-[[4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(4-methylpiperazin-1-yl)-2-oxopyrimidin-1-yl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid?
The IUPAC name of (2R,3R)-4-[[4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(4-methylpiperazin-1-yl)-2-oxopyrimidin-1-yl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid (CID 139407230) is (2R,3R)-4-[[4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(4-methylpiperazin-1-yl)-2-oxopyrimidin-1-yl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid.
What is the SMILES notation for (2R,3R)-4-[[4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(4-methylpiperazin-1-yl)-2-oxopyrimidin-1-yl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid?
The canonical SMILES for (2R,3R)-4-[[4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(4-methylpiperazin-1-yl)-2-oxopyrimidin-1-yl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid is CN1CCN(c2cc(OCc3cc(F)c(Oc4ccc(Cl)c(C(F)(F)F)c4)c(F)c3)nc(=O)n2COC(=O)[C@H](O)[C@@H](O)C(=O)O)CC1.
What is the InChIKey of (2R,3R)-4-[[4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(4-methylpiperazin-1-yl)-2-oxopyrimidin-1-yl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid?
The InChIKey is YENGNOXTWLDKDV-DHIUTWEWSA-N. The full InChI is InChI=1S/C28H26ClF5N4O9/c1-36-4-6-37(7-5-36)21-11-20(35-27(44)38(21)13-46-26(43)23(40)22(39)25(41)42)45-12-14-8-18(30)24(19(31)9-14)47-15-2-3-17(29)16(10-15)28(32,33)34/h2-3,8-11,22-23,39-40H,4-7,12-13H2,1H3,(H,41,42)/t22-,23-/m1/s1.
What are the key properties of (2R,3R)-4-[[4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(4-methylpiperazin-1-yl)-2-oxopyrimidin-1-yl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid?
(2R,3R)-4-[[4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(4-methylpiperazin-1-yl)-2-oxopyrimidin-1-yl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid has a molecular weight of 692.98 g/mol, XLogP of 2.62, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-[[4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(4-methylpiperazin-1-yl)-2-oxopyrimidin-1-yl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid is sourced from PubChem (CID 139407230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).