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

C30H41ClF3N5O4S — CID 163725752

IUPACpropan-2-yl (2R,4S,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2-ethyl-6-propylpiperidine-1-carboxylate
SMILESCCC[C@H]1C[C@@H](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/C30H41ClF3N5O4S/c1-5-7-25-16-26(15-24(6-2)39(25)29(40)43-20(3)4)38(19-21-12-22(30(32,33)34)14-23(31)13-21)28-35-17-27(18-36-28)37-8-10-44(41,42)11-9-37/h12-14,17-18,20,24-26H,5-11,15-16,19H2,1-4H3/t24-,25+,26+/m1/s1
InChIKeyKVKPTGMXSMZJSU-ZNZIZOMTSA-N
MW660.20 g/mol
LogP6.35
Rot. Bonds9

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

propan-2-yl (2R,4S,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2-ethyl-6-propylpiperidine-1-carboxylate (PubChem CID 163725752) has the molecular formula C30H41ClF3N5O4S and a molecular weight of 660.20 g/mol. Its IUPAC name is propan-2-yl (2R,4S,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2-ethyl-6-propylpiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2R,4S,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2-ethyl-6-propylpiperidine-1-carboxylate
PubChem CID163725752
Molecular FormulaC30H41ClF3N5O4S
Molecular Weight660.20 g/mol
Exact Mass659.25
IUPAC Namepropan-2-yl (2R,4S,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2-ethyl-6-propylpiperidine-1-carboxylate
SMILESCCC[C@H]1C[C@@H](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/C30H41ClF3N5O4S/c1-5-7-25-16-26(15-24(6-2)39(25)29(40)43-20(3)4)38(19-21-12-22(30(32,33)34)14-23(31)13-21)28-35-17-27(18-36-28)37-8-10-44(41,42)11-9-37/h12-14,17-18,20,24-26H,5-11,15-16,19H2,1-4H3/t24-,25+,26+/m1/s1
InChIKeyKVKPTGMXSMZJSU-ZNZIZOMTSA-N
XLogP6.35
TPSA95.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.20
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R,4S,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2-ethyl-6-propylpiperidine-1-carboxylate?
The IUPAC name of propan-2-yl (2R,4S,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2-ethyl-6-propylpiperidine-1-carboxylate (CID 163725752) is propan-2-yl (2R,4S,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2-ethyl-6-propylpiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl (2R,4S,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2-ethyl-6-propylpiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl (2R,4S,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2-ethyl-6-propylpiperidine-1-carboxylate is CCC[C@H]1C[C@@H](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 propan-2-yl (2R,4S,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2-ethyl-6-propylpiperidine-1-carboxylate?
The InChIKey is KVKPTGMXSMZJSU-ZNZIZOMTSA-N. The full InChI is InChI=1S/C30H41ClF3N5O4S/c1-5-7-25-16-26(15-24(6-2)39(25)29(40)43-20(3)4)38(19-21-12-22(30(32,33)34)14-23(31)13-21)28-35-17-27(18-36-28)37-8-10-44(41,42)11-9-37/h12-14,17-18,20,24-26H,5-11,15-16,19H2,1-4H3/t24-,25+,26+/m1/s1.
What are the key properties of propan-2-yl (2R,4S,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2-ethyl-6-propylpiperidine-1-carboxylate?
propan-2-yl (2R,4S,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2-ethyl-6-propylpiperidine-1-carboxylate has a molecular weight of 660.20 g/mol, XLogP of 6.35, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R,4S,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2-ethyl-6-propylpiperidine-1-carboxylate is sourced from PubChem (CID 163725752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).