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

C32H40F6N8O4 — CID 143801943

IUPACacetic acid;cyclohexyl (2S,6R)-4-[[3,5-bis(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(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-n3cnnn3)cn2)C[C@H](CC)N1C(=O)OC1CCCCC1
InChIInChI=1S/C30H36F6N8O2.C2H4O2/c1-3-22-13-24(14-23(4-2)44(22)28(45)46-26-8-6-5-7-9-26)42(27-37-15-25(16-38-27)43-18-39-40-41-43)17-19-10-20(29(31,32)33)12-21(11-19)30(34,35)36;1-2(3)4/h10-12,15-16,18,22-24,26H,3-9,13-14,17H2,1-2H3;1H3,(H,3,4)/t22-,23+,24?;
InChIKeyPOKBUVUJFOPKEF-IZFHTTOBSA-N
MW714.71 g/mol
LogP7.08
Rot. Bonds8

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

acetic acid;cyclohexyl (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate (PubChem CID 143801943) has the molecular formula C32H40F6N8O4 and a molecular weight of 714.71 g/mol. Its IUPAC name is acetic acid;cyclohexyl (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nameacetic acid;cyclohexyl (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
PubChem CID143801943
Molecular FormulaC32H40F6N8O4
Molecular Weight714.71 g/mol
Exact Mass714.31
IUPAC Nameacetic acid;cyclohexyl (2S,6R)-4-[[3,5-bis(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(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-n3cnnn3)cn2)C[C@H](CC)N1C(=O)OC1CCCCC1
InChIInChI=1S/C30H36F6N8O2.C2H4O2/c1-3-22-13-24(14-23(4-2)44(22)28(45)46-26-8-6-5-7-9-26)42(27-37-15-25(16-38-27)43-18-39-40-41-43)17-19-10-20(29(31,32)33)12-21(11-19)30(34,35)36;1-2(3)4/h10-12,15-16,18,22-24,26H,3-9,13-14,17H2,1-2H3;1H3,(H,3,4)/t22-,23+,24?;
InChIKeyPOKBUVUJFOPKEF-IZFHTTOBSA-N
XLogP7.08
TPSA139.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.71
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

cyclohexyl (2S,6R)-4-[[5-(2-acetyloxyethoxy)pyrimidin-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 88863939
4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid
CID 76593130
[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidin-1-yl]-cyclohexylmethanone
CID 134485149
4-[(2S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-6-ethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid
CID 134575029
4-[2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid
CID 76593146
(4-methoxycarbonylcyclohexyl) (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 89186232
[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidin-1-yl]-cyclohexylmethanone
CID 134485204
tert-butyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 143801964
4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpiperidine-1-carboxylic acid
CID 151361033
tert-butyl (2R,4R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate
CID 87151963
2-hydroxyethyl acetate;(4-methoxycarbonylcyclohexyl) (2S,6R)-4-[[5-(2-acetyloxyethoxy)pyrimidin-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate;(4-methoxycarbonylcyclohexyl) (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-hydroxypyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate;(4-methoxycarbonylcyclohexyl) (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-phenylmethoxypyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate
CID 160857427
(4-methoxycarbonylcyclohexyl) (2R,6S)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 66792300

Frequently Asked Questions

What is the IUPAC name of acetic acid;cyclohexyl (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
The IUPAC name of acetic acid;cyclohexyl (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate (CID 143801943) is acetic acid;cyclohexyl (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate.
What is the SMILES notation for acetic acid;cyclohexyl (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
The canonical SMILES for acetic acid;cyclohexyl (2S,6R)-4-[[3,5-bis(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(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-n3cnnn3)cn2)C[C@H](CC)N1C(=O)OC1CCCCC1.
What is the InChIKey of acetic acid;cyclohexyl (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
The InChIKey is POKBUVUJFOPKEF-IZFHTTOBSA-N. The full InChI is InChI=1S/C30H36F6N8O2.C2H4O2/c1-3-22-13-24(14-23(4-2)44(22)28(45)46-26-8-6-5-7-9-26)42(27-37-15-25(16-38-27)43-18-39-40-41-43)17-19-10-20(29(31,32)33)12-21(11-19)30(34,35)36;1-2(3)4/h10-12,15-16,18,22-24,26H,3-9,13-14,17H2,1-2H3;1H3,(H,3,4)/t22-,23+,24?;.
What are the key properties of acetic acid;cyclohexyl (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
acetic acid;cyclohexyl (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate has a molecular weight of 714.71 g/mol, XLogP of 7.08, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;cyclohexyl (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate is sourced from PubChem (CID 143801943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).