(2S,3S)-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-2-[(2-hydroxy-2-methylpropanoyl)amino]-3-[4-(2,2,2-trifluoroethoxy)phenyl]butanamide

C25H27Cl2F3N4O4 — CID 57396166

IUPAC(2S,3S)-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-2-[(2-hydroxy-2-methylpropanoyl)amino]-3-[4-(2,2,2-trifluoroethoxy)phenyl]butanamide
SMILESC[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)O)[C@@H](C)c1ccc(OCC(F)(F)F)cc1)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C25H27Cl2F3N4O4/c1-12(14-5-7-15(8-6-14)38-11-25(28,29)30)20(34-23(36)24(3,4)37)22(35)31-13(2)21-32-18-9-16(26)17(27)10-19(18)33-21/h5-10,12-13,20,37H,11H2,1-4H3,(H,31,35)(H,32,33)(H,34,36)/t12-,13-,20-/m0/s1
InChIKeyFKWPGEGCJMMOCU-QAJFTPDKSA-N
MW575.42 g/mol
LogP5.05
Rot. Bonds9

About (2S,3S)-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-2-[(2-hydroxy-2-methylpropanoyl)amino]-3-[4-(2,2,2-trifluoroethoxy)phenyl]butanamide

(2S,3S)-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-2-[(2-hydroxy-2-methylpropanoyl)amino]-3-[4-(2,2,2-trifluoroethoxy)phenyl]butanamide (PubChem CID 57396166) has the molecular formula C25H27Cl2F3N4O4 and a molecular weight of 575.42 g/mol. Its IUPAC name is (2S,3S)-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-2-[(2-hydroxy-2-methylpropanoyl)amino]-3-[4-(2,2,2-trifluoroethoxy)phenyl]butanamide.

Molecular Properties

Compound Name(2S,3S)-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-2-[(2-hydroxy-2-methylpropanoyl)amino]-3-[4-(2,2,2-trifluoroethoxy)phenyl]butanamide
PubChem CID57396166
Molecular FormulaC25H27Cl2F3N4O4
Molecular Weight575.42 g/mol
Exact Mass574.14
IUPAC Name(2S,3S)-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-2-[(2-hydroxy-2-methylpropanoyl)amino]-3-[4-(2,2,2-trifluoroethoxy)phenyl]butanamide
SMILESC[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)O)[C@@H](C)c1ccc(OCC(F)(F)F)cc1)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C25H27Cl2F3N4O4/c1-12(14-5-7-15(8-6-14)38-11-25(28,29)30)20(34-23(36)24(3,4)37)22(35)31-13(2)21-32-18-9-16(26)17(27)10-19(18)33-21/h5-10,12-13,20,37H,11H2,1-4H3,(H,31,35)(H,32,33)(H,34,36)/t12-,13-,20-/m0/s1
InChIKeyFKWPGEGCJMMOCU-QAJFTPDKSA-N
XLogP5.05
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.42
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-2-[(2-hydroxy-2-methylpropanoyl)amino]-3-[4-(2,2,2-trifluoroethoxy)phenyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-2-[(2-hydroxy-2-methylpropanoyl)amino]-3-[4-(2,2,2-trifluoroethoxy)phenyl]butanamide?
The IUPAC name of (2S,3S)-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-2-[(2-hydroxy-2-methylpropanoyl)amino]-3-[4-(2,2,2-trifluoroethoxy)phenyl]butanamide (CID 57396166) is (2S,3S)-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-2-[(2-hydroxy-2-methylpropanoyl)amino]-3-[4-(2,2,2-trifluoroethoxy)phenyl]butanamide.
What is the SMILES notation for (2S,3S)-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-2-[(2-hydroxy-2-methylpropanoyl)amino]-3-[4-(2,2,2-trifluoroethoxy)phenyl]butanamide?
The canonical SMILES for (2S,3S)-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-2-[(2-hydroxy-2-methylpropanoyl)amino]-3-[4-(2,2,2-trifluoroethoxy)phenyl]butanamide is C[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)O)[C@@H](C)c1ccc(OCC(F)(F)F)cc1)c1nc2cc(Cl)c(Cl)cc2[nH]1.
What is the InChIKey of (2S,3S)-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-2-[(2-hydroxy-2-methylpropanoyl)amino]-3-[4-(2,2,2-trifluoroethoxy)phenyl]butanamide?
The InChIKey is FKWPGEGCJMMOCU-QAJFTPDKSA-N. The full InChI is InChI=1S/C25H27Cl2F3N4O4/c1-12(14-5-7-15(8-6-14)38-11-25(28,29)30)20(34-23(36)24(3,4)37)22(35)31-13(2)21-32-18-9-16(26)17(27)10-19(18)33-21/h5-10,12-13,20,37H,11H2,1-4H3,(H,31,35)(H,32,33)(H,34,36)/t12-,13-,20-/m0/s1.
What are the key properties of (2S,3S)-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-2-[(2-hydroxy-2-methylpropanoyl)amino]-3-[4-(2,2,2-trifluoroethoxy)phenyl]butanamide?
(2S,3S)-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-2-[(2-hydroxy-2-methylpropanoyl)amino]-3-[4-(2,2,2-trifluoroethoxy)phenyl]butanamide has a molecular weight of 575.42 g/mol, XLogP of 5.05, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-2-[(2-hydroxy-2-methylpropanoyl)amino]-3-[4-(2,2,2-trifluoroethoxy)phenyl]butanamide is sourced from PubChem (CID 57396166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).