propan-2-yl (2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate

C28H34ClF3N6O2 — CID 143612432

IUPACpropan-2-yl (2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
SMILESCCC1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(-c3cnc[nH]3)cn2)C[C@H](CC)N1C(=O)OC(C)C
InChIInChI=1S/C28H34ClF3N6O2/c1-5-22-10-24(11-23(6-2)38(22)27(39)40-17(3)4)37(15-18-7-20(28(30,31)32)9-21(29)8-18)26-34-12-19(13-35-26)25-14-33-16-36-25/h7-9,12-14,16-17,22-24H,5-6,10-11,15H2,1-4H3,(H,33,36)/t22-,23?,24?/m0/s1
InChIKeyHVPDGACQSLYYCN-BOMBAVFCSA-N
MW579.07 g/mol
LogP7.11
Rot. Bonds8

About propan-2-yl (2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate

propan-2-yl (2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate (PubChem CID 143612432) has the molecular formula C28H34ClF3N6O2 and a molecular weight of 579.07 g/mol. Its IUPAC name is propan-2-yl (2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
PubChem CID143612432
Molecular FormulaC28H34ClF3N6O2
Molecular Weight579.07 g/mol
Exact Mass578.24
IUPAC Namepropan-2-yl (2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
SMILESCCC1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(-c3cnc[nH]3)cn2)C[C@H](CC)N1C(=O)OC(C)C
InChIInChI=1S/C28H34ClF3N6O2/c1-5-22-10-24(11-23(6-2)38(22)27(39)40-17(3)4)37(15-18-7-20(28(30,31)32)9-21(29)8-18)26-34-12-19(13-35-26)25-14-33-16-36-25/h7-9,12-14,16-17,22-24H,5-6,10-11,15H2,1-4H3,(H,33,36)/t22-,23?,24?/m0/s1
InChIKeyHVPDGACQSLYYCN-BOMBAVFCSA-N
XLogP7.11
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.07
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze propan-2-yl (2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate with MolForge

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Related Compounds

4-[5-(2-Amino-pyrimidin-4-yl)-4-(4-fluoro-phenyl)-imidazol-1-yl]-piperidine-1-carboxylic acid ethyl ester
CID 15407403
5-(3-chloro-4-fluorophenyl)-2-methoxy-4-(4-(4-methyl-1H-imidazol-5-yl)piperidin-1-yl)pyrimidine
CID 20779084
methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[3-chloro-5-(trifluoromethylsulfonylamino)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
CID 68186577
(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 86268194
3-[2-[[(1S)-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
CID 90414781
US9688672, Example 91
CID 90451912
3-[2-[[(1R)-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
CID 131635545
(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1R)-1-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 90451909
butyl N-[2-[5-[4-(3-chloro-4-fluorophenyl)phenyl]-1H-imidazol-2-yl]ethyl]carbamate
CID 10180122
4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]-2-[4-(1-methylpiperidin-4-yl)butoxy]pyrimidine
CID 11648899
1-(1-Ethoxycarbonyl-4-piperidinyl)-4-(4-fluorophenyl)-5-{2-(methylamino)-4-pyrimidinyl)imidazole
CID 15407402
4-[4-(5-methyl-1H-imidazol-4-yl)piperidin-1-yl]-2-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]pyrimidine
CID 20778891

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
The IUPAC name of propan-2-yl (2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate (CID 143612432) is propan-2-yl (2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl (2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl (2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate is CCC1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(-c3cnc[nH]3)cn2)C[C@H](CC)N1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
The InChIKey is HVPDGACQSLYYCN-BOMBAVFCSA-N. The full InChI is InChI=1S/C28H34ClF3N6O2/c1-5-22-10-24(11-23(6-2)38(22)27(39)40-17(3)4)37(15-18-7-20(28(30,31)32)9-21(29)8-18)26-34-12-19(13-35-26)25-14-33-16-36-25/h7-9,12-14,16-17,22-24H,5-6,10-11,15H2,1-4H3,(H,33,36)/t22-,23?,24?/m0/s1.
What are the key properties of propan-2-yl (2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
propan-2-yl (2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate has a molecular weight of 579.07 g/mol, XLogP of 7.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate is sourced from PubChem (CID 143612432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).