(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)butanamide

C22H21ClF3N3OS — CID 2123941

IUPAC(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)butanamide
SMILESCc1sc(NC(=O)[C@H](Nc2ccc(C(F)(F)F)cc2Cl)C(C)C)nc1-c1ccccc1
InChIInChI=1S/C22H21ClF3N3OS/c1-12(2)18(27-17-10-9-15(11-16(17)23)22(24,25)26)20(30)29-21-28-19(13(3)31-21)14-7-5-4-6-8-14/h4-12,18,27H,1-3H3,(H,28,29,30)/t18-/m1/s1
InChIKeyOMJQIYJIDZBKJI-GOSISDBHSA-N
MW467.94 g/mol
LogP6.87
Rot. Bonds6

About (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)butanamide

(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)butanamide (PubChem CID 2123941) has the molecular formula C22H21ClF3N3OS and a molecular weight of 467.94 g/mol. Its IUPAC name is (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)butanamide
PubChem CID2123941
Molecular FormulaC22H21ClF3N3OS
Molecular Weight467.94 g/mol
Exact Mass467.10
IUPAC Name(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)butanamide
SMILESCc1sc(NC(=O)[C@H](Nc2ccc(C(F)(F)F)cc2Cl)C(C)C)nc1-c1ccccc1
InChIInChI=1S/C22H21ClF3N3OS/c1-12(2)18(27-17-10-9-15(11-16(17)23)22(24,25)26)20(30)29-21-28-19(13(3)31-21)14-7-5-4-6-8-14/h4-12,18,27H,1-3H3,(H,28,29,30)/t18-/m1/s1
InChIKeyOMJQIYJIDZBKJI-GOSISDBHSA-N
XLogP6.87
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.94
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)butanamide?
The IUPAC name of (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)butanamide (CID 2123941) is (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)butanamide?
The canonical SMILES for (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)butanamide is Cc1sc(NC(=O)[C@H](Nc2ccc(C(F)(F)F)cc2Cl)C(C)C)nc1-c1ccccc1.
What is the InChIKey of (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)butanamide?
The InChIKey is OMJQIYJIDZBKJI-GOSISDBHSA-N. The full InChI is InChI=1S/C22H21ClF3N3OS/c1-12(2)18(27-17-10-9-15(11-16(17)23)22(24,25)26)20(30)29-21-28-19(13(3)31-21)14-7-5-4-6-8-14/h4-12,18,27H,1-3H3,(H,28,29,30)/t18-/m1/s1.
What are the key properties of (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)butanamide?
(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)butanamide has a molecular weight of 467.94 g/mol, XLogP of 6.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 2123941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).