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

C31H40ClF3N6O2 — CID 76675863

IUPACpropan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
SMILESCCC1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C(C)C)c3)cn2)CC(CC)N1C(=O)OC(C)C
InChIInChI=1S/C31H40ClF3N6O2/c1-7-26-12-28(13-27(8-2)41(26)30(42)43-20(5)6)39(17-21-9-24(31(33,34)35)11-25(32)10-21)29-36-14-22(15-37-29)23-16-38-40(18-23)19(3)4/h9-11,14-16,18-20,26-28H,7-8,12-13,17H2,1-6H3
InChIKeyRGIRVQZUTCPWND-UHFFFAOYSA-N
MW621.15 g/mol
LogP8.17
Rot. Bonds9

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

propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate (PubChem CID 76675863) has the molecular formula C31H40ClF3N6O2 and a molecular weight of 621.15 g/mol. Its IUPAC name is propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
PubChem CID76675863
Molecular FormulaC31H40ClF3N6O2
Molecular Weight621.15 g/mol
Exact Mass620.29
IUPAC Namepropan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
SMILESCCC1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C(C)C)c3)cn2)CC(CC)N1C(=O)OC(C)C
InChIInChI=1S/C31H40ClF3N6O2/c1-7-26-12-28(13-27(8-2)41(26)30(42)43-20(5)6)39(17-21-9-24(31(33,34)35)11-25(32)10-21)29-36-14-22(15-37-29)23-16-38-40(18-23)19(3)4/h9-11,14-16,18-20,26-28H,7-8,12-13,17H2,1-6H3
InChIKeyRGIRVQZUTCPWND-UHFFFAOYSA-N
XLogP8.17
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.15
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,4S,6R)-2-benzyl-4-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-6-ethylpiperidine-1-carboxylate
CID 57963518
6-(3-chloro-4-fluorophenyl)-2-[[(2S)-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]pyridazin-3-one
CID 72191122
((2R,4S)-4-{(3,5-Bis-trifluoromethyl-benzyl)-[5-(1-methyl-1H-pyrazol-4-yl)-pyrimidin-2-yl]-amino}-2-ethyl-pyrrolidin-1-yl)-morpholin-4-yl-methanone
CID 42632979
(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
2-methylpropyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
CID 42634258
2,2-dimethylpropyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
CID 42634259
oxan-4-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
CID 42634586
oxan-4-ylmethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
CID 42634588
(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 3-methyl-oxetan-3-ylmethyl ester
CID 42634951
pentan-3-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
CID 42634952
2,2,2-trifluoroethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
CID 42634953
cyclopentyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
CID 42634954

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate (CID 76675863) is propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate is CCC1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C(C)C)c3)cn2)CC(CC)N1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
The InChIKey is RGIRVQZUTCPWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClF3N6O2/c1-7-26-12-28(13-27(8-2)41(26)30(42)43-20(5)6)39(17-21-9-24(31(33,34)35)11-25(32)10-21)29-36-14-22(15-37-29)23-16-38-40(18-23)19(3)4/h9-11,14-16,18-20,26-28H,7-8,12-13,17H2,1-6H3.
What are the key properties of propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate has a molecular weight of 621.15 g/mol, XLogP of 8.17, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate is sourced from PubChem (CID 76675863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).