(3R)-4,4,4-trichloro-N,3-dimethyl-N-[(2R,4R)-5,5,5-trichloro-4-methyl-1-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]pentan-2-yl]butanamide

C17H25Cl6N3OS — CID 163191189

IUPAC(3R)-4,4,4-trichloro-N,3-dimethyl-N-[(2R,4R)-5,5,5-trichloro-4-methyl-1-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]pentan-2-yl]butanamide
SMILESC[C@H](CC(=O)N(C)[C@@H](CN[C@H](C)c1nccs1)C[C@@H](C)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C17H25Cl6N3OS/c1-10(16(18,19)20)7-13(9-25-12(3)15-24-5-6-28-15)26(4)14(27)8-11(2)17(21,22)23/h5-6,10-13,25H,7-9H2,1-4H3/t10-,11-,12-,13-/m1/s1
InChIKeyYHEHHHIOCICHNO-FDYHWXHSSA-N
MW532.19 g/mol
LogP6.41
Rot. Bonds9

About (3R)-4,4,4-trichloro-N,3-dimethyl-N-[(2R,4R)-5,5,5-trichloro-4-methyl-1-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]pentan-2-yl]butanamide

(3R)-4,4,4-trichloro-N,3-dimethyl-N-[(2R,4R)-5,5,5-trichloro-4-methyl-1-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]pentan-2-yl]butanamide (PubChem CID 163191189) has the molecular formula C17H25Cl6N3OS and a molecular weight of 532.19 g/mol. Its IUPAC name is (3R)-4,4,4-trichloro-N,3-dimethyl-N-[(2R,4R)-5,5,5-trichloro-4-methyl-1-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]pentan-2-yl]butanamide.

Molecular Properties

Compound Name(3R)-4,4,4-trichloro-N,3-dimethyl-N-[(2R,4R)-5,5,5-trichloro-4-methyl-1-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]pentan-2-yl]butanamide
PubChem CID163191189
Molecular FormulaC17H25Cl6N3OS
Molecular Weight532.19 g/mol
Exact Mass528.98
IUPAC Name(3R)-4,4,4-trichloro-N,3-dimethyl-N-[(2R,4R)-5,5,5-trichloro-4-methyl-1-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]pentan-2-yl]butanamide
SMILESC[C@H](CC(=O)N(C)[C@@H](CN[C@H](C)c1nccs1)C[C@@H](C)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C17H25Cl6N3OS/c1-10(16(18,19)20)7-13(9-25-12(3)15-24-5-6-28-15)26(4)14(27)8-11(2)17(21,22)23/h5-6,10-13,25H,7-9H2,1-4H3/t10-,11-,12-,13-/m1/s1
InChIKeyYHEHHHIOCICHNO-FDYHWXHSSA-N
XLogP6.41
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.19
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (3R)-4,4,4-trichloro-N,3-dimethyl-N-[(2R,4R)-5,5,5-trichloro-4-methyl-1-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]pentan-2-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4,4,4-trichloro-N,3-dimethyl-N-[(2R,4R)-5,5,5-trichloro-4-methyl-1-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]pentan-2-yl]butanamide?
The IUPAC name of (3R)-4,4,4-trichloro-N,3-dimethyl-N-[(2R,4R)-5,5,5-trichloro-4-methyl-1-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]pentan-2-yl]butanamide (CID 163191189) is (3R)-4,4,4-trichloro-N,3-dimethyl-N-[(2R,4R)-5,5,5-trichloro-4-methyl-1-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]pentan-2-yl]butanamide.
What is the SMILES notation for (3R)-4,4,4-trichloro-N,3-dimethyl-N-[(2R,4R)-5,5,5-trichloro-4-methyl-1-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]pentan-2-yl]butanamide?
The canonical SMILES for (3R)-4,4,4-trichloro-N,3-dimethyl-N-[(2R,4R)-5,5,5-trichloro-4-methyl-1-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]pentan-2-yl]butanamide is C[C@H](CC(=O)N(C)[C@@H](CN[C@H](C)c1nccs1)C[C@@H](C)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl.
What is the InChIKey of (3R)-4,4,4-trichloro-N,3-dimethyl-N-[(2R,4R)-5,5,5-trichloro-4-methyl-1-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]pentan-2-yl]butanamide?
The InChIKey is YHEHHHIOCICHNO-FDYHWXHSSA-N. The full InChI is InChI=1S/C17H25Cl6N3OS/c1-10(16(18,19)20)7-13(9-25-12(3)15-24-5-6-28-15)26(4)14(27)8-11(2)17(21,22)23/h5-6,10-13,25H,7-9H2,1-4H3/t10-,11-,12-,13-/m1/s1.
What are the key properties of (3R)-4,4,4-trichloro-N,3-dimethyl-N-[(2R,4R)-5,5,5-trichloro-4-methyl-1-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]pentan-2-yl]butanamide?
(3R)-4,4,4-trichloro-N,3-dimethyl-N-[(2R,4R)-5,5,5-trichloro-4-methyl-1-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]pentan-2-yl]butanamide has a molecular weight of 532.19 g/mol, XLogP of 6.41, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4,4,4-trichloro-N,3-dimethyl-N-[(2R,4R)-5,5,5-trichloro-4-methyl-1-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]pentan-2-yl]butanamide is sourced from PubChem (CID 163191189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).