(2R,4S)-4-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[4-(3-methylimidazol-4-yl)thiophen-2-yl]butanamide

C19H20ClFN4OS — CID 167306786

IUPAC(2R,4S)-4-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[4-(3-methylimidazol-4-yl)thiophen-2-yl]butanamide
SMILESC[C@H](C[C@H](N)c1cc(-c2cncn2C)cs1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H20ClFN4OS/c1-11(19(26)24-13-3-4-15(21)14(20)7-13)5-16(22)18-6-12(9-27-18)17-8-23-10-25(17)2/h3-4,6-11,16H,5,22H2,1-2H3,(H,24,26)/t11-,16+/m1/s1
InChIKeyVNVXKCLQTXDUQS-BZNIZROVSA-N
MW406.91 g/mol
LogP4.61
Rot. Bonds6

About (2R,4S)-4-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[4-(3-methylimidazol-4-yl)thiophen-2-yl]butanamide

(2R,4S)-4-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[4-(3-methylimidazol-4-yl)thiophen-2-yl]butanamide (PubChem CID 167306786) has the molecular formula C19H20ClFN4OS and a molecular weight of 406.91 g/mol. Its IUPAC name is (2R,4S)-4-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[4-(3-methylimidazol-4-yl)thiophen-2-yl]butanamide.

Molecular Properties

Compound Name(2R,4S)-4-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[4-(3-methylimidazol-4-yl)thiophen-2-yl]butanamide
PubChem CID167306786
Molecular FormulaC19H20ClFN4OS
Molecular Weight406.91 g/mol
Exact Mass406.10
IUPAC Name(2R,4S)-4-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[4-(3-methylimidazol-4-yl)thiophen-2-yl]butanamide
SMILESC[C@H](C[C@H](N)c1cc(-c2cncn2C)cs1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H20ClFN4OS/c1-11(19(26)24-13-3-4-15(21)14(20)7-13)5-16(22)18-6-12(9-27-18)17-8-23-10-25(17)2/h3-4,6-11,16H,5,22H2,1-2H3,(H,24,26)/t11-,16+/m1/s1
InChIKeyVNVXKCLQTXDUQS-BZNIZROVSA-N
XLogP4.61
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[4-(3-methylimidazol-4-yl)thiophen-2-yl]butanamide?
The IUPAC name of (2R,4S)-4-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[4-(3-methylimidazol-4-yl)thiophen-2-yl]butanamide (CID 167306786) is (2R,4S)-4-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[4-(3-methylimidazol-4-yl)thiophen-2-yl]butanamide.
What is the SMILES notation for (2R,4S)-4-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[4-(3-methylimidazol-4-yl)thiophen-2-yl]butanamide?
The canonical SMILES for (2R,4S)-4-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[4-(3-methylimidazol-4-yl)thiophen-2-yl]butanamide is C[C@H](C[C@H](N)c1cc(-c2cncn2C)cs1)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of (2R,4S)-4-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[4-(3-methylimidazol-4-yl)thiophen-2-yl]butanamide?
The InChIKey is VNVXKCLQTXDUQS-BZNIZROVSA-N. The full InChI is InChI=1S/C19H20ClFN4OS/c1-11(19(26)24-13-3-4-15(21)14(20)7-13)5-16(22)18-6-12(9-27-18)17-8-23-10-25(17)2/h3-4,6-11,16H,5,22H2,1-2H3,(H,24,26)/t11-,16+/m1/s1.
What are the key properties of (2R,4S)-4-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[4-(3-methylimidazol-4-yl)thiophen-2-yl]butanamide?
(2R,4S)-4-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[4-(3-methylimidazol-4-yl)thiophen-2-yl]butanamide has a molecular weight of 406.91 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[4-(3-methylimidazol-4-yl)thiophen-2-yl]butanamide is sourced from PubChem (CID 167306786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).