(2R,4S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(methylamino)-4-[5-(1-methylimidazol-4-yl)thiophen-2-yl]butanamide

C20H22ClFN4OS — CID 156570434

IUPAC(2R,4S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(methylamino)-4-[5-(1-methylimidazol-4-yl)thiophen-2-yl]butanamide
SMILESCN[C@@H](C[C@@H](C)C(=O)Nc1ccc(F)c(Cl)c1)c1ccc(-c2cn(C)cn2)s1
InChIInChI=1S/C20H22ClFN4OS/c1-12(20(27)25-13-4-5-15(22)14(21)9-13)8-16(23-2)18-6-7-19(28-18)17-10-26(3)11-24-17/h4-7,9-12,16,23H,8H2,1-3H3,(H,25,27)/t12-,16+/m1/s1
InChIKeyDDVJOOKDLJAFON-WBMJQRKESA-N
MW420.94 g/mol
LogP4.87
Rot. Bonds7

About (2R,4S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(methylamino)-4-[5-(1-methylimidazol-4-yl)thiophen-2-yl]butanamide

(2R,4S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(methylamino)-4-[5-(1-methylimidazol-4-yl)thiophen-2-yl]butanamide (PubChem CID 156570434) has the molecular formula C20H22ClFN4OS and a molecular weight of 420.94 g/mol. Its IUPAC name is (2R,4S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(methylamino)-4-[5-(1-methylimidazol-4-yl)thiophen-2-yl]butanamide.

Molecular Properties

Compound Name(2R,4S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(methylamino)-4-[5-(1-methylimidazol-4-yl)thiophen-2-yl]butanamide
PubChem CID156570434
Molecular FormulaC20H22ClFN4OS
Molecular Weight420.94 g/mol
Exact Mass420.12
IUPAC Name(2R,4S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(methylamino)-4-[5-(1-methylimidazol-4-yl)thiophen-2-yl]butanamide
SMILESCN[C@@H](C[C@@H](C)C(=O)Nc1ccc(F)c(Cl)c1)c1ccc(-c2cn(C)cn2)s1
InChIInChI=1S/C20H22ClFN4OS/c1-12(20(27)25-13-4-5-15(22)14(21)9-13)8-16(23-2)18-6-7-19(28-18)17-10-26(3)11-24-17/h4-7,9-12,16,23H,8H2,1-3H3,(H,25,27)/t12-,16+/m1/s1
InChIKeyDDVJOOKDLJAFON-WBMJQRKESA-N
XLogP4.87
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(methylamino)-4-[5-(1-methylimidazol-4-yl)thiophen-2-yl]butanamide?
The IUPAC name of (2R,4S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(methylamino)-4-[5-(1-methylimidazol-4-yl)thiophen-2-yl]butanamide (CID 156570434) is (2R,4S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(methylamino)-4-[5-(1-methylimidazol-4-yl)thiophen-2-yl]butanamide.
What is the SMILES notation for (2R,4S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(methylamino)-4-[5-(1-methylimidazol-4-yl)thiophen-2-yl]butanamide?
The canonical SMILES for (2R,4S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(methylamino)-4-[5-(1-methylimidazol-4-yl)thiophen-2-yl]butanamide is CN[C@@H](C[C@@H](C)C(=O)Nc1ccc(F)c(Cl)c1)c1ccc(-c2cn(C)cn2)s1.
What is the InChIKey of (2R,4S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(methylamino)-4-[5-(1-methylimidazol-4-yl)thiophen-2-yl]butanamide?
The InChIKey is DDVJOOKDLJAFON-WBMJQRKESA-N. The full InChI is InChI=1S/C20H22ClFN4OS/c1-12(20(27)25-13-4-5-15(22)14(21)9-13)8-16(23-2)18-6-7-19(28-18)17-10-26(3)11-24-17/h4-7,9-12,16,23H,8H2,1-3H3,(H,25,27)/t12-,16+/m1/s1.
What are the key properties of (2R,4S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(methylamino)-4-[5-(1-methylimidazol-4-yl)thiophen-2-yl]butanamide?
(2R,4S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(methylamino)-4-[5-(1-methylimidazol-4-yl)thiophen-2-yl]butanamide has a molecular weight of 420.94 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(methylamino)-4-[5-(1-methylimidazol-4-yl)thiophen-2-yl]butanamide is sourced from PubChem (CID 156570434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).