4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpiperidine-1-carboxylic acid

C21H21BrF6N4O2 — CID 151361033

IUPAC4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpiperidine-1-carboxylic acid
SMILESCCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(Br)cn2)CCN1C(=O)O
InChIInChI=1S/C21H21BrF6N4O2/c1-2-16-8-17(3-4-31(16)19(33)34)32(18-29-9-15(22)10-30-18)11-12-5-13(20(23,24)25)7-14(6-12)21(26,27)28/h5-7,9-10,16-17H,2-4,8,11H2,1H3,(H,33,34)
InChIKeyOOMDBVQFAWIBRG-UHFFFAOYSA-N
MW555.32 g/mol
LogP6.20
Rot. Bonds5

About 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpiperidine-1-carboxylic acid

4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpiperidine-1-carboxylic acid (PubChem CID 151361033) has the molecular formula C21H21BrF6N4O2 and a molecular weight of 555.32 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpiperidine-1-carboxylic acid
PubChem CID151361033
Molecular FormulaC21H21BrF6N4O2
Molecular Weight555.32 g/mol
Exact Mass554.08
IUPAC Name4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpiperidine-1-carboxylic acid
SMILESCCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(Br)cn2)CCN1C(=O)O
InChIInChI=1S/C21H21BrF6N4O2/c1-2-16-8-17(3-4-31(16)19(33)34)32(18-29-9-15(22)10-30-18)11-12-5-13(20(23,24)25)7-14(6-12)21(26,27)28/h5-7,9-10,16-17H,2-4,8,11H2,1H3,(H,33,34)
InChIKeyOOMDBVQFAWIBRG-UHFFFAOYSA-N
XLogP6.20
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.32
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate
CID 59614321
tert-butyl (2R,4R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate
CID 87151963
propan-2-yl (2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]-2-ethylpiperidine-1-carboxylate
CID 89301982
1-[4-[(4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol
CID 162561644
[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidin-1-yl]-cyclohexylmethanone
CID 134485149
[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] (2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpiperidine-1-carboxylate
CID 89186242
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
[(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
CID 88537964
CID 88537964
propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
CID 42634257
(2S)-1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]piperidine-2-carboxamide
CID 151889817
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

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpiperidine-1-carboxylic acid (CID 151361033) is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpiperidine-1-carboxylic acid is CCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(Br)cn2)CCN1C(=O)O.
What is the InChIKey of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpiperidine-1-carboxylic acid?
The InChIKey is OOMDBVQFAWIBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrF6N4O2/c1-2-16-8-17(3-4-31(16)19(33)34)32(18-29-9-15(22)10-30-18)11-12-5-13(20(23,24)25)7-14(6-12)21(26,27)28/h5-7,9-10,16-17H,2-4,8,11H2,1H3,(H,33,34).
What are the key properties of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpiperidine-1-carboxylic acid?
4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpiperidine-1-carboxylic acid has a molecular weight of 555.32 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpiperidine-1-carboxylic acid is sourced from PubChem (CID 151361033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).