N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[(2R,6S)-2,6-diethylpiperidin-4-yl]-5-(1-tritylimidazol-4-yl)pyrimidin-2-amine;ethane;propan-2-yl formate

C49H56ClF3N6O2 — CID 143612448

IUPACN-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[(2R,6S)-2,6-diethylpiperidin-4-yl]-5-(1-tritylimidazol-4-yl)pyrimidin-2-amine;ethane;propan-2-yl formate
SMILESCC.CC(C)OC=O.CC[C@@H]1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)cn2)C[C@H](CC)N1
InChIInChI=1S/C43H42ClF3N6.C4H8O2.C2H6/c1-3-37-23-39(24-38(4-2)51-37)53(27-30-20-35(43(45,46)47)22-36(44)21-30)41-48-25-31(26-49-41)40-28-52(29-50-40)42(32-14-8-5-9-15-32,33-16-10-6-11-17-33)34-18-12-7-13-19-34;1-4(2)6-3-5;1-2/h5-22,25-26,28-29,37-39,51H,3-4,23-24,27H2,1-2H3;3-4H,1-2H3;1-2H3/t37-,38+,39?;;
InChIKeyKFPQWMXKMIKTBS-ZBVFTJLBSA-N
MW853.47 g/mol
LogP11.76
Rot. Bonds13

About N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[(2R,6S)-2,6-diethylpiperidin-4-yl]-5-(1-tritylimidazol-4-yl)pyrimidin-2-amine;ethane;propan-2-yl formate

N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[(2R,6S)-2,6-diethylpiperidin-4-yl]-5-(1-tritylimidazol-4-yl)pyrimidin-2-amine;ethane;propan-2-yl formate (PubChem CID 143612448) has the molecular formula C49H56ClF3N6O2 and a molecular weight of 853.47 g/mol. Its IUPAC name is N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[(2R,6S)-2,6-diethylpiperidin-4-yl]-5-(1-tritylimidazol-4-yl)pyrimidin-2-amine;ethane;propan-2-yl formate.

Molecular Properties

Compound NameN-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[(2R,6S)-2,6-diethylpiperidin-4-yl]-5-(1-tritylimidazol-4-yl)pyrimidin-2-amine;ethane;propan-2-yl formate
PubChem CID143612448
Molecular FormulaC49H56ClF3N6O2
Molecular Weight853.47 g/mol
Exact Mass852.41
IUPAC NameN-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[(2R,6S)-2,6-diethylpiperidin-4-yl]-5-(1-tritylimidazol-4-yl)pyrimidin-2-amine;ethane;propan-2-yl formate
SMILESCC.CC(C)OC=O.CC[C@@H]1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)cn2)C[C@H](CC)N1
InChIInChI=1S/C43H42ClF3N6.C4H8O2.C2H6/c1-3-37-23-39(24-38(4-2)51-37)53(27-30-20-35(43(45,46)47)22-36(44)21-30)41-48-25-31(26-49-41)40-28-52(29-50-40)42(32-14-8-5-9-15-32,33-16-10-6-11-17-33)34-18-12-7-13-19-34;1-4(2)6-3-5;1-2/h5-22,25-26,28-29,37-39,51H,3-4,23-24,27H2,1-2H3;3-4H,1-2H3;1-2H3/t37-,38+,39?;;
InChIKeyKFPQWMXKMIKTBS-ZBVFTJLBSA-N
XLogP11.76
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.47
LogP ≤ 511.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

5-(3-Chloro-phenyl)-6-{4-[4-(4-fluoro-3-trifluoromethyl-phenyl)-1-methyl-1H-imidazol-2-yl]-piperidin-1-yl}-pyrimidin-4-ylamine
CID 89445416
N-[(3-chlorophenyl)methyl]-4-[5-(4-fluorophenyl)-3-(1-methylpiperidin-4-yl)imidazol-4-yl]pyrimidin-2-amine
CID 15838855
propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(3-methylimidazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 57963377
propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 57963427
propan-2-yl (2R,6S)-4-[(5-aminopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 57963436
propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-tritylimidazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 57963451
propan-2-yl (2S,6R)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(2-oxoimidazolidin-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 57963539
propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 57963555
propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-pyrrolidin-1-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate
CID 57963560
propan-2-yl (2R)-4-[(5-aminopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 68899277
propan-2-yl (2R,4R)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-tritylimidazol-4-yl)pyrimidin-2-yl]amino]-2-ethyl-6-methylpiperidine-1-carboxylate
CID 71133530
Propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate
CID 74081722

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[(2R,6S)-2,6-diethylpiperidin-4-yl]-5-(1-tritylimidazol-4-yl)pyrimidin-2-amine;ethane;propan-2-yl formate?
The IUPAC name of N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[(2R,6S)-2,6-diethylpiperidin-4-yl]-5-(1-tritylimidazol-4-yl)pyrimidin-2-amine;ethane;propan-2-yl formate (CID 143612448) is N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[(2R,6S)-2,6-diethylpiperidin-4-yl]-5-(1-tritylimidazol-4-yl)pyrimidin-2-amine;ethane;propan-2-yl formate.
What is the SMILES notation for N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[(2R,6S)-2,6-diethylpiperidin-4-yl]-5-(1-tritylimidazol-4-yl)pyrimidin-2-amine;ethane;propan-2-yl formate?
The canonical SMILES for N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[(2R,6S)-2,6-diethylpiperidin-4-yl]-5-(1-tritylimidazol-4-yl)pyrimidin-2-amine;ethane;propan-2-yl formate is CC.CC(C)OC=O.CC[C@@H]1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)cn2)C[C@H](CC)N1.
What is the InChIKey of N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[(2R,6S)-2,6-diethylpiperidin-4-yl]-5-(1-tritylimidazol-4-yl)pyrimidin-2-amine;ethane;propan-2-yl formate?
The InChIKey is KFPQWMXKMIKTBS-ZBVFTJLBSA-N. The full InChI is InChI=1S/C43H42ClF3N6.C4H8O2.C2H6/c1-3-37-23-39(24-38(4-2)51-37)53(27-30-20-35(43(45,46)47)22-36(44)21-30)41-48-25-31(26-49-41)40-28-52(29-50-40)42(32-14-8-5-9-15-32,33-16-10-6-11-17-33)34-18-12-7-13-19-34;1-4(2)6-3-5;1-2/h5-22,25-26,28-29,37-39,51H,3-4,23-24,27H2,1-2H3;3-4H,1-2H3;1-2H3/t37-,38+,39?;;.
What are the key properties of N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[(2R,6S)-2,6-diethylpiperidin-4-yl]-5-(1-tritylimidazol-4-yl)pyrimidin-2-amine;ethane;propan-2-yl formate?
N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[(2R,6S)-2,6-diethylpiperidin-4-yl]-5-(1-tritylimidazol-4-yl)pyrimidin-2-amine;ethane;propan-2-yl formate has a molecular weight of 853.47 g/mol, XLogP of 11.76, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[(2R,6S)-2,6-diethylpiperidin-4-yl]-5-(1-tritylimidazol-4-yl)pyrimidin-2-amine;ethane;propan-2-yl formate is sourced from PubChem (CID 143612448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).