acetic acid;propan-2-yl (2R,6S)-4-[(5-aminopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate

C53H69Cl2F6N13O6 — CID 158776132

IUPACacetic acid;propan-2-yl (2R,6S)-4-[(5-aminopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
SMILESCC(=O)O.CC[C@@H]1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(-n3cnnn3)cn2)C[C@H](CC)N1C(=O)OC(C)C.CC[C@@H]1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(N)cn2)C[C@H](CC)N1C(=O)OC(C)C
InChIInChI=1S/C26H32ClF3N8O2.C25H33ClF3N5O2.C2H4O2/c1-5-20-10-22(11-21(6-2)38(20)25(39)40-16(3)4)36(14-17-7-18(26(28,29)30)9-19(27)8-17)24-31-12-23(13-32-24)37-15-33-34-35-37;1-5-20-10-22(11-21(6-2)34(20)24(35)36-15(3)4)33(23-31-12-19(30)13-32-23)14-16-7-17(25(27,28)29)9-18(26)8-16;1-2(3)4/h7-9,12-13,15-16,20-22H,5-6,10-11,14H2,1-4H3;7-9,12-13,15,20-22H,5-6,10-11,14,30H2,1-4H3;1H3,(H,3,4)/t2*20-,21+,22?;
InChIKeySNWPBQAKAMOWSD-YAAFRTNNSA-N
MW1169.11 g/mol
LogP12.09
Rot. Bonds15

About acetic acid;propan-2-yl (2R,6S)-4-[(5-aminopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate

acetic acid;propan-2-yl (2R,6S)-4-[(5-aminopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate (PubChem CID 158776132) has the molecular formula C53H69Cl2F6N13O6 and a molecular weight of 1169.11 g/mol. Its IUPAC name is acetic acid;propan-2-yl (2R,6S)-4-[(5-aminopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nameacetic acid;propan-2-yl (2R,6S)-4-[(5-aminopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
PubChem CID158776132
Molecular FormulaC53H69Cl2F6N13O6
Molecular Weight1169.11 g/mol
Exact Mass1167.48
IUPAC Nameacetic acid;propan-2-yl (2R,6S)-4-[(5-aminopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
SMILESCC(=O)O.CC[C@@H]1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(-n3cnnn3)cn2)C[C@H](CC)N1C(=O)OC(C)C.CC[C@@H]1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(N)cn2)C[C@H](CC)N1C(=O)OC(C)C
InChIInChI=1S/C26H32ClF3N8O2.C25H33ClF3N5O2.C2H4O2/c1-5-20-10-22(11-21(6-2)38(20)25(39)40-16(3)4)36(14-17-7-18(26(28,29)30)9-19(27)8-17)24-31-12-23(13-32-24)37-15-33-34-35-37;1-5-20-10-22(11-21(6-2)34(20)24(35)36-15(3)4)33(23-31-12-19(30)13-32-23)14-16-7-17(25(27,28)29)9-18(26)8-16;1-2(3)4/h7-9,12-13,15-16,20-22H,5-6,10-11,14H2,1-4H3;7-9,12-13,15,20-22H,5-6,10-11,14,30H2,1-4H3;1H3,(H,3,4)/t2*20-,21+,22?;
InChIKeySNWPBQAKAMOWSD-YAAFRTNNSA-N
XLogP12.09
TPSA224.04 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001169.11
LogP ≤ 512.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze acetic acid;propan-2-yl (2R,6S)-4-[(5-aminopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate with MolForge

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Related Compounds

propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,2,4-triazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 57963362
propan-2-yl (2S,4S,6R)-2-benzyl-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate
CID 57963392
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 (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 57963444
propan-2-yl (2R,6S)-4-[[5-(4-acetylpiperazin-1-yl)pyrimidin-2-yl]-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 57963446
propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 57963478
propan-2-yl (2S,6R)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 57963534
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-pyrrolidin-1-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate
CID 57963560
propan-2-yl (2S,6R)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methyltetrazol-5-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 57963580
propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 57963592
propan-2-yl (2R)-4-[(5-aminopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 68899277

Frequently Asked Questions

What is the IUPAC name of acetic acid;propan-2-yl (2R,6S)-4-[(5-aminopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
The IUPAC name of acetic acid;propan-2-yl (2R,6S)-4-[(5-aminopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate (CID 158776132) is acetic acid;propan-2-yl (2R,6S)-4-[(5-aminopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate.
What is the SMILES notation for acetic acid;propan-2-yl (2R,6S)-4-[(5-aminopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
The canonical SMILES for acetic acid;propan-2-yl (2R,6S)-4-[(5-aminopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate is CC(=O)O.CC[C@@H]1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(-n3cnnn3)cn2)C[C@H](CC)N1C(=O)OC(C)C.CC[C@@H]1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(N)cn2)C[C@H](CC)N1C(=O)OC(C)C.
What is the InChIKey of acetic acid;propan-2-yl (2R,6S)-4-[(5-aminopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
The InChIKey is SNWPBQAKAMOWSD-YAAFRTNNSA-N. The full InChI is InChI=1S/C26H32ClF3N8O2.C25H33ClF3N5O2.C2H4O2/c1-5-20-10-22(11-21(6-2)38(20)25(39)40-16(3)4)36(14-17-7-18(26(28,29)30)9-19(27)8-17)24-31-12-23(13-32-24)37-15-33-34-35-37;1-5-20-10-22(11-21(6-2)34(20)24(35)36-15(3)4)33(23-31-12-19(30)13-32-23)14-16-7-17(25(27,28)29)9-18(26)8-16;1-2(3)4/h7-9,12-13,15-16,20-22H,5-6,10-11,14H2,1-4H3;7-9,12-13,15,20-22H,5-6,10-11,14,30H2,1-4H3;1H3,(H,3,4)/t2*20-,21+,22?;.
What are the key properties of acetic acid;propan-2-yl (2R,6S)-4-[(5-aminopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
acetic acid;propan-2-yl (2R,6S)-4-[(5-aminopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate has a molecular weight of 1169.11 g/mol, XLogP of 12.09, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;propan-2-yl (2R,6S)-4-[(5-aminopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate is sourced from PubChem (CID 158776132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).