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

C26H30ClF3N6O2 — CID 90860829

IUPACpropan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1C(C)CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(-c3cn[nH]c3)cn2)CC1C
InChIInChI=1S/C26H30ClF3N6O2/c1-15(2)38-25(37)36-16(3)5-23(6-17(36)4)35(14-18-7-21(26(28,29)30)9-22(27)8-18)24-31-10-19(11-32-24)20-12-33-34-13-20/h7-13,15-17,23H,5-6,14H2,1-4H3,(H,33,34)
InChIKeyUDVJFTRDKRKWFI-UHFFFAOYSA-N
MW551.01 g/mol
LogP6.33
Rot. Bonds6

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

propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carboxylate (PubChem CID 90860829) has the molecular formula C26H30ClF3N6O2 and a molecular weight of 551.01 g/mol. Its IUPAC name is propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carboxylate
PubChem CID90860829
Molecular FormulaC26H30ClF3N6O2
Molecular Weight551.01 g/mol
Exact Mass550.21
IUPAC Namepropan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1C(C)CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(-c3cn[nH]c3)cn2)CC1C
InChIInChI=1S/C26H30ClF3N6O2/c1-15(2)38-25(37)36-16(3)5-23(6-17(36)4)35(14-18-7-21(26(28,29)30)9-22(27)8-18)24-31-10-19(11-32-24)20-12-33-34-13-20/h7-13,15-17,23H,5-6,14H2,1-4H3,(H,33,34)
InChIKeyUDVJFTRDKRKWFI-UHFFFAOYSA-N
XLogP6.33
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.01
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,4S)-4-{(3,5-Bis-trifluoromethyl-benzyl)-[5-(1-methyl-1H-pyrazol-4-yl)-pyrimidin-2-yl]-amino}-2-ethyl-pyrrolidine-1-carboxylic acid isopropyl ester
CID 42634257
propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
CID 42635492
propan-2-yl (2R,6S)-4-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-dimethylpiperidine-1-carboxylate
CID 25004683
(S)-3-{(3-Chloro-5-trifluoromethyl-benzyl)-[5-(1-methyl-1H-pyrazol-4-yl)-pyrimidin-2-yl]-amino}-pyrrolidine-1-carboxylic acid isopropyl ester
CID 42633159
(2s,3s,5r)-2-Benzyl-3-{(3-chloro-5-trifluoromethyl-benzyl)-[5-(1-methyl-1h-pyrazol-4-yl)-pyrimidin-2-yl]-amino}-5-ethyl-pyrrolidine-1-carboxylic acid isopropyl ester
CID 42633350
tert-butyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 57686673
tert-butyl (2R,6S)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 57686678
tert-butyl (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carboxylate
CID 57686744
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,6R)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 57963375
propan-2-yl (2R,6R)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carboxylate
CID 57963396
propan-2-yl (2S,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-di(propan-2-yl)piperidine-1-carboxylate
CID 57963397

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carboxylate (CID 90860829) is propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carboxylate is CC(C)OC(=O)N1C(C)CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(-c3cn[nH]c3)cn2)CC1C.
What is the InChIKey of propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carboxylate?
The InChIKey is UDVJFTRDKRKWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF3N6O2/c1-15(2)38-25(37)36-16(3)5-23(6-17(36)4)35(14-18-7-21(26(28,29)30)9-22(27)8-18)24-31-10-19(11-32-24)20-12-33-34-13-20/h7-13,15-17,23H,5-6,14H2,1-4H3,(H,33,34).
What are the key properties of propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carboxylate?
propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carboxylate has a molecular weight of 551.01 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 90860829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).