1-[5-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid

C32H38F3N7O4S — CID 118630557

IUPAC1-[5-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESC[C@@H]1CCCCN1Cc1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1ccc(N2CCOCC2)c(C(F)(F)F)c1
InChIInChI=1S/C32H38F3N7O4S/c1-20-4-2-3-9-42(20)19-26-28(22-5-6-25(23(16-22)32(33,34)35)40-12-14-46-15-13-40)38-31(47-26)39-29(43)24-17-37-27(18-36-24)41-10-7-21(8-11-41)30(44)45/h5-6,16-18,20-21H,2-4,7-15,19H2,1H3,(H,44,45)(H,38,39,43)/t20-/m1/s1
InChIKeyFJCXYAFPAHFVQV-HXUWFJFHSA-N
MW673.76 g/mol
LogP5.38
Rot. Bonds8

About 1-[5-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid

1-[5-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 118630557) has the molecular formula C32H38F3N7O4S and a molecular weight of 673.76 g/mol. Its IUPAC name is 1-[5-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
PubChem CID118630557
Molecular FormulaC32H38F3N7O4S
Molecular Weight673.76 g/mol
Exact Mass673.27
IUPAC Name1-[5-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESC[C@@H]1CCCCN1Cc1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1ccc(N2CCOCC2)c(C(F)(F)F)c1
InChIInChI=1S/C32H38F3N7O4S/c1-20-4-2-3-9-42(20)19-26-28(22-5-6-25(23(16-22)32(33,34)35)40-12-14-46-15-13-40)38-31(47-26)39-29(43)24-17-37-27(18-36-24)41-10-7-21(8-11-41)30(44)45/h5-6,16-18,20-21H,2-4,7-15,19H2,1H3,(H,44,45)(H,38,39,43)/t20-/m1/s1
InChIKeyFJCXYAFPAHFVQV-HXUWFJFHSA-N
XLogP5.38
TPSA124.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.76
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[5-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 118630557) is 1-[5-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is C[C@@H]1CCCCN1Cc1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1ccc(N2CCOCC2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[5-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is FJCXYAFPAHFVQV-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H38F3N7O4S/c1-20-4-2-3-9-42(20)19-26-28(22-5-6-25(23(16-22)32(33,34)35)40-12-14-46-15-13-40)38-31(47-26)39-29(43)24-17-37-27(18-36-24)41-10-7-21(8-11-41)30(44)45/h5-6,16-18,20-21H,2-4,7-15,19H2,1H3,(H,44,45)(H,38,39,43)/t20-/m1/s1.
What are the key properties of 1-[5-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
1-[5-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 673.76 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118630557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).