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

C29H39ClF3N5O2S — CID 76675901

IUPACpropan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-thiomorpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate
SMILESCCC1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(N3CCSCC3)cn2)CC(CC)N1C(=O)OC(C)C
InChIInChI=1S/C29H39ClF3N5O2S/c1-5-23-14-25(15-24(6-2)38(23)28(39)40-19(3)4)37(18-20-11-21(29(31,32)33)13-22(30)12-20)27-34-16-26(17-35-27)36-7-9-41-10-8-36/h11-13,16-17,19,23-25H,5-10,14-15,18H2,1-4H3
InChIKeyNRHUFMNCFHHFCH-UHFFFAOYSA-N
MW614.18 g/mol
LogP7.28
Rot. Bonds8

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

propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-thiomorpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate (PubChem CID 76675901) has the molecular formula C29H39ClF3N5O2S and a molecular weight of 614.18 g/mol. Its IUPAC name is propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-thiomorpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-thiomorpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate
PubChem CID76675901
Molecular FormulaC29H39ClF3N5O2S
Molecular Weight614.18 g/mol
Exact Mass613.25
IUPAC Namepropan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-thiomorpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate
SMILESCCC1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(N3CCSCC3)cn2)CC(CC)N1C(=O)OC(C)C
InChIInChI=1S/C29H39ClF3N5O2S/c1-5-23-14-25(15-24(6-2)38(23)28(39)40-19(3)4)37(18-20-11-21(29(31,32)33)13-22(30)12-20)27-34-16-26(17-35-27)36-7-9-41-10-8-36/h11-13,16-17,19,23-25H,5-10,14-15,18H2,1-4H3
InChIKeyNRHUFMNCFHHFCH-UHFFFAOYSA-N
XLogP7.28
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.18
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-thiomorpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-thiomorpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate (CID 76675901) is propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-thiomorpholin-4-ylpyrimidin-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-thiomorpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-thiomorpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate is CCC1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(N3CCSCC3)cn2)CC(CC)N1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-thiomorpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate?
The InChIKey is NRHUFMNCFHHFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClF3N5O2S/c1-5-23-14-25(15-24(6-2)38(23)28(39)40-19(3)4)37(18-20-11-21(29(31,32)33)13-22(30)12-20)27-34-16-26(17-35-27)36-7-9-41-10-8-36/h11-13,16-17,19,23-25H,5-10,14-15,18H2,1-4H3.
What are the key properties of propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-thiomorpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate?
propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-thiomorpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate has a molecular weight of 614.18 g/mol, XLogP of 7.28, 8 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-thiomorpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate is sourced from PubChem (CID 76675901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).