tert-butyl 4-[4-[[4-(4-amino-4-oxo-2-phenylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate

C32H38F3N5O4 — CID 123362722

IUPACtert-butyl 4-[4-[[4-(4-amino-4-oxo-2-phenylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate
SMILESCOc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1Nc1ncc(C(F)(F)F)c(CC(CC(N)=O)c2ccccc2)n1
InChIInChI=1S/C32H38F3N5O4/c1-31(2,3)44-30(42)40-14-12-21(13-15-40)22-10-11-25(27(17-22)43-4)38-29-37-19-24(32(33,34)35)26(39-29)16-23(18-28(36)41)20-8-6-5-7-9-20/h5-11,17,19,21,23H,12-16,18H2,1-4H3,(H2,36,41)(H,37,38,39)
InChIKeySLKJQDCFDOYRHL-UHFFFAOYSA-N
MW613.68 g/mol
LogP6.56
Rot. Bonds9

About tert-butyl 4-[4-[[4-(4-amino-4-oxo-2-phenylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[[4-(4-amino-4-oxo-2-phenylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate (PubChem CID 123362722) has the molecular formula C32H38F3N5O4 and a molecular weight of 613.68 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-(4-amino-4-oxo-2-phenylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-(4-amino-4-oxo-2-phenylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate
PubChem CID123362722
Molecular FormulaC32H38F3N5O4
Molecular Weight613.68 g/mol
Exact Mass613.29
IUPAC Nametert-butyl 4-[4-[[4-(4-amino-4-oxo-2-phenylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate
SMILESCOc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1Nc1ncc(C(F)(F)F)c(CC(CC(N)=O)c2ccccc2)n1
InChIInChI=1S/C32H38F3N5O4/c1-31(2,3)44-30(42)40-14-12-21(13-15-40)22-10-11-25(27(17-22)43-4)38-29-37-19-24(32(33,34)35)26(39-29)16-23(18-28(36)41)20-8-6-5-7-9-20/h5-11,17,19,21,23H,12-16,18H2,1-4H3,(H2,36,41)(H,37,38,39)
InChIKeySLKJQDCFDOYRHL-UHFFFAOYSA-N
XLogP6.56
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.68
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[4-[[4-(4-amino-4-oxo-2-phenylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperidine-1-carboxylate
CID 71232246
tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperidine-1-carboxylate
CID 86675844
tert-butyl 4-[4-[[4-(4-amino-4-oxo-1-phenylbutan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate
CID 90007538
2-[2-[2-[2-[4-(1-ethylpiperidin-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
CID 157250754
tert-butyl 4-[4-[[5-bromo-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate
CID 158127464
lithium;acetic acid;tert-butyl 4-[4-[[4-(2-phenylethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
CID 174711740
lithium;acetic acid;tert-butyl 4-[4-[[4-[2-(3H-pyridin-3-id-2-yl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
CID 174701180
tert-butyl 4-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
CID 122648795
tert-butyl 4-[4-[[7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-1-carboxylate;2-chloro-7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidine;7-(2-methoxyphenyl)-6-methyl-N-(4-piperidin-4-yl-2-propan-2-yloxyphenyl)thieno[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 161093133
tert-butyl 4-[4-[[4-(4-amino-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 90007833
2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethenyl]pyridine-4-carboxylic acid
CID 78036903
tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidine-1-carboxylate
CID 88577009

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-(4-amino-4-oxo-2-phenylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-(4-amino-4-oxo-2-phenylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate (CID 123362722) is tert-butyl 4-[4-[[4-(4-amino-4-oxo-2-phenylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-(4-amino-4-oxo-2-phenylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-(4-amino-4-oxo-2-phenylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate is COc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1Nc1ncc(C(F)(F)F)c(CC(CC(N)=O)c2ccccc2)n1.
What is the InChIKey of tert-butyl 4-[4-[[4-(4-amino-4-oxo-2-phenylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate?
The InChIKey is SLKJQDCFDOYRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N5O4/c1-31(2,3)44-30(42)40-14-12-21(13-15-40)22-10-11-25(27(17-22)43-4)38-29-37-19-24(32(33,34)35)26(39-29)16-23(18-28(36)41)20-8-6-5-7-9-20/h5-11,17,19,21,23H,12-16,18H2,1-4H3,(H2,36,41)(H,37,38,39).
What are the key properties of tert-butyl 4-[4-[[4-(4-amino-4-oxo-2-phenylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[4-(4-amino-4-oxo-2-phenylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate has a molecular weight of 613.68 g/mol, XLogP of 6.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-(4-amino-4-oxo-2-phenylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate is sourced from PubChem (CID 123362722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).