2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;(2S)-2-hydroxy-2-phenylacetic acid

C20H18ClF3N4O4S — CID 175963528

IUPAC2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;(2S)-2-hydroxy-2-phenylacetic acid
SMILESC[C@@H](N)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.O=C(O)[C@@H](O)c1ccccc1
InChIInChI=1S/C12H10ClF3N4OS.C8H8O3/c1-5(17)11-19-4-8(22-11)10(21)20-9-2-6(12(14,15)16)7(13)3-18-9;9-7(8(10)11)6-4-2-1-3-5-6/h2-5H,17H2,1H3,(H,18,20,21);1-5,7,9H,(H,10,11)/t5-;7-/m10/s1
InChIKeyJCKFLGNTDWGZQP-YIMBPNLHSA-N
MW502.90 g/mol
LogP4.29
Rot. Bonds5

About 2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;(2S)-2-hydroxy-2-phenylacetic acid

2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;(2S)-2-hydroxy-2-phenylacetic acid (PubChem CID 175963528) has the molecular formula C20H18ClF3N4O4S and a molecular weight of 502.90 g/mol. Its IUPAC name is 2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;(2S)-2-hydroxy-2-phenylacetic acid.

Molecular Properties

Compound Name2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;(2S)-2-hydroxy-2-phenylacetic acid
PubChem CID175963528
Molecular FormulaC20H18ClF3N4O4S
Molecular Weight502.90 g/mol
Exact Mass502.07
IUPAC Name2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;(2S)-2-hydroxy-2-phenylacetic acid
SMILESC[C@@H](N)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.O=C(O)[C@@H](O)c1ccccc1
InChIInChI=1S/C12H10ClF3N4OS.C8H8O3/c1-5(17)11-19-4-8(22-11)10(21)20-9-2-6(12(14,15)16)7(13)3-18-9;9-7(8(10)11)6-4-2-1-3-5-6/h2-5H,17H2,1H3,(H,18,20,21);1-5,7,9H,(H,10,11)/t5-;7-/m10/s1
InChIKeyJCKFLGNTDWGZQP-YIMBPNLHSA-N
XLogP4.29
TPSA138.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.90
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;(2S)-2-hydroxy-2-phenylacetic acid?
The IUPAC name of 2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;(2S)-2-hydroxy-2-phenylacetic acid (CID 175963528) is 2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;(2S)-2-hydroxy-2-phenylacetic acid.
What is the SMILES notation for 2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;(2S)-2-hydroxy-2-phenylacetic acid?
The canonical SMILES for 2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;(2S)-2-hydroxy-2-phenylacetic acid is C[C@@H](N)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.O=C(O)[C@@H](O)c1ccccc1.
What is the InChIKey of 2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;(2S)-2-hydroxy-2-phenylacetic acid?
The InChIKey is JCKFLGNTDWGZQP-YIMBPNLHSA-N. The full InChI is InChI=1S/C12H10ClF3N4OS.C8H8O3/c1-5(17)11-19-4-8(22-11)10(21)20-9-2-6(12(14,15)16)7(13)3-18-9;9-7(8(10)11)6-4-2-1-3-5-6/h2-5H,17H2,1H3,(H,18,20,21);1-5,7,9H,(H,10,11)/t5-;7-/m10/s1.
What are the key properties of 2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;(2S)-2-hydroxy-2-phenylacetic acid?
2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;(2S)-2-hydroxy-2-phenylacetic acid has a molecular weight of 502.90 g/mol, XLogP of 4.29, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;(2S)-2-hydroxy-2-phenylacetic acid is sourced from PubChem (CID 175963528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).