[(2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidin-1-yl]-propan-2-yloxymethanol

C29H41ClF3N5O4S — CID 162554890

IUPAC[(2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidin-1-yl]-propan-2-yloxymethanol
SMILESCC[C@@H]1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(N3CCS(=O)(=O)CC3)cn2)C[C@H](CC)N1C(O)OC(C)C
InChIInChI=1S/C29H41ClF3N5O4S/c1-5-23-14-25(15-24(6-2)38(23)28(39)42-19(3)4)37(18-20-11-21(29(31,32)33)13-22(30)12-20)27-34-16-26(17-35-27)36-7-9-43(40,41)10-8-36/h11-13,16-17,19,23-25,28,39H,5-10,14-15,18H2,1-4H3/t23-,24+,25?,28?
InChIKeyTVMYUWVJYRPKGN-QZISUJDASA-N
MW648.19 g/mol
LogP5.11
Rot. Bonds10

About [(2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidin-1-yl]-propan-2-yloxymethanol

[(2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidin-1-yl]-propan-2-yloxymethanol (PubChem CID 162554890) has the molecular formula C29H41ClF3N5O4S and a molecular weight of 648.19 g/mol. Its IUPAC name is [(2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidin-1-yl]-propan-2-yloxymethanol.

Molecular Properties

Compound Name[(2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidin-1-yl]-propan-2-yloxymethanol
PubChem CID162554890
Molecular FormulaC29H41ClF3N5O4S
Molecular Weight648.19 g/mol
Exact Mass647.25
IUPAC Name[(2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidin-1-yl]-propan-2-yloxymethanol
SMILESCC[C@@H]1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(N3CCS(=O)(=O)CC3)cn2)C[C@H](CC)N1C(O)OC(C)C
InChIInChI=1S/C29H41ClF3N5O4S/c1-5-23-14-25(15-24(6-2)38(23)28(39)42-19(3)4)37(18-20-11-21(29(31,32)33)13-22(30)12-20)27-34-16-26(17-35-27)36-7-9-43(40,41)10-8-36/h11-13,16-17,19,23-25,28,39H,5-10,14-15,18H2,1-4H3/t23-,24+,25?,28?
InChIKeyTVMYUWVJYRPKGN-QZISUJDASA-N
XLogP5.11
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.19
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidin-1-yl]-propan-2-yloxymethanol with MolForge

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Related Compounds

CID 57963443
CID 57963443
CID 57963446
CID 57963446
CID 57963478
CID 57963478
CID 57963483
CID 57963483
CID 57963564
CID 57963564
CID 57963575
CID 57963575
CID 57963592
CID 57963592
CID 76675901
CID 76675901
CID 76675970
CID 76675970
CID 143612524
CID 143612524
CID 158808806
CID 158808806
CID 163725752
CID 163725752

Frequently Asked Questions

What is the IUPAC name of [(2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidin-1-yl]-propan-2-yloxymethanol?
The IUPAC name of [(2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidin-1-yl]-propan-2-yloxymethanol (CID 162554890) is [(2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidin-1-yl]-propan-2-yloxymethanol.
What is the SMILES notation for [(2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidin-1-yl]-propan-2-yloxymethanol?
The canonical SMILES for [(2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidin-1-yl]-propan-2-yloxymethanol is CC[C@@H]1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(N3CCS(=O)(=O)CC3)cn2)C[C@H](CC)N1C(O)OC(C)C.
What is the InChIKey of [(2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidin-1-yl]-propan-2-yloxymethanol?
The InChIKey is TVMYUWVJYRPKGN-QZISUJDASA-N. The full InChI is InChI=1S/C29H41ClF3N5O4S/c1-5-23-14-25(15-24(6-2)38(23)28(39)42-19(3)4)37(18-20-11-21(29(31,32)33)13-22(30)12-20)27-34-16-26(17-35-27)36-7-9-43(40,41)10-8-36/h11-13,16-17,19,23-25,28,39H,5-10,14-15,18H2,1-4H3/t23-,24+,25?,28?.
What are the key properties of [(2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidin-1-yl]-propan-2-yloxymethanol?
[(2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidin-1-yl]-propan-2-yloxymethanol has a molecular weight of 648.19 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidin-1-yl]-propan-2-yloxymethanol is sourced from PubChem (CID 162554890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).