tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate

C36H39ClF3N5O5 — CID 158262523

IUPACtert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate
SMILESCc1ccc(CC(=O)Cc2ccc(Cl)c(C(F)(F)F)c2)cc1-c1ncc(C)c(N(C(=O)OC(C)(C)C)c2cc(C)n(C(=O)OC(C)(C)C)n2)n1
InChIInChI=1S/C36H39ClF3N5O5/c1-20-10-11-23(15-25(46)16-24-12-13-28(37)27(18-24)36(38,39)40)17-26(20)30-41-19-21(2)31(42-30)44(32(47)49-34(4,5)6)29-14-22(3)45(43-29)33(48)50-35(7,8)9/h10-14,17-19H,15-16H2,1-9H3
InChIKeyKNCUPFOBDNIRJR-UHFFFAOYSA-N
MW714.19 g/mol
LogP9.15
Rot. Bonds7

About tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate

tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate (PubChem CID 158262523) has the molecular formula C36H39ClF3N5O5 and a molecular weight of 714.19 g/mol. Its IUPAC name is tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate
PubChem CID158262523
Molecular FormulaC36H39ClF3N5O5
Molecular Weight714.19 g/mol
Exact Mass713.26
IUPAC Nametert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate
SMILESCc1ccc(CC(=O)Cc2ccc(Cl)c(C(F)(F)F)c2)cc1-c1ncc(C)c(N(C(=O)OC(C)(C)C)c2cc(C)n(C(=O)OC(C)(C)C)n2)n1
InChIInChI=1S/C36H39ClF3N5O5/c1-20-10-11-23(15-25(46)16-24-12-13-28(37)27(18-24)36(38,39)40)17-26(20)30-41-19-21(2)31(42-30)44(32(47)49-34(4,5)6)29-14-22(3)45(43-29)33(48)50-35(7,8)9/h10-14,17-19H,15-16H2,1-9H3
InChIKeyKNCUPFOBDNIRJR-UHFFFAOYSA-N
XLogP9.15
TPSA116.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.19
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl N-[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate
CID 160711093
tert-butyl N-[5-chloro-2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-fluoropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-methylpyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl N-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate
CID 159783448
tert-butyl 3-[[2-(5-amino-2-methylphenyl)-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate
CID 71538095
tert-butyl 5-[2-fluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-1-carboxylate
CID 134328215
3-{tert-Butoxycarbonyl-[6-(tert-butyl-dimethyl-silanyloxymethyl)-3-isopropyl-4-oxo-3,4-dihydro-phthalazin-1-yl]-amino}-5-methyl-pyrazole-1-carboxylic acid tert-butyl ester
CID 68897537
tert-butyl 3-[[6-(2-tert-butylsilyloxypropan-2-yl)-4-oxo-3-propan-2-ylphthalazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate
CID 131726479
tert-butyl N-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate
CID 71538090
tert-butyl N-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-N-methylcarbamate
CID 67775169
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-fluoro-4-quinoxalin-6-yloxyphenyl)propan-2-one
CID 147338407
tert-butyl N-[4-[4-chloro-3-(trifluoromethyl)benzoyl]phenyl]-N-(1,3,4-thiadiazol-2-yl)carbamate
CID 118233400
tert-butyl N-[[2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]phenyl]methyl]carbamate
CID 159157407
tert-butyl N-[4-(chloromethyl)-2-(1-methylimidazol-4-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]carbamate
CID 176890472

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate (CID 158262523) is tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate is Cc1ccc(CC(=O)Cc2ccc(Cl)c(C(F)(F)F)c2)cc1-c1ncc(C)c(N(C(=O)OC(C)(C)C)c2cc(C)n(C(=O)OC(C)(C)C)n2)n1.
What is the InChIKey of tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate?
The InChIKey is KNCUPFOBDNIRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39ClF3N5O5/c1-20-10-11-23(15-25(46)16-24-12-13-28(37)27(18-24)36(38,39)40)17-26(20)30-41-19-21(2)31(42-30)44(32(47)49-34(4,5)6)29-14-22(3)45(43-29)33(48)50-35(7,8)9/h10-14,17-19H,15-16H2,1-9H3.
What are the key properties of tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate?
tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate has a molecular weight of 714.19 g/mol, XLogP of 9.15, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate is sourced from PubChem (CID 158262523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).