N-[4-[2,3-dimethyl-4-[(1R)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]phenoxy]-2-methylbutan-2-yl]acetamide

C29H38F3N3O3 — CID 11533877

IUPACN-[4-[2,3-dimethyl-4-[(1R)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]phenoxy]-2-methylbutan-2-yl]acetamide
SMILESCC(=O)NC(C)(C)CCOc1ccc([C@@H](C)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c(C)c1C
InChIInChI=1S/C29H38F3N3O3/c1-19-20(2)26(38-18-13-28(5,6)33-22(4)36)12-11-25(19)21(3)34-14-16-35(17-15-34)27(37)23-7-9-24(10-8-23)29(30,31)32/h7-12,21H,13-18H2,1-6H3,(H,33,36)/t21-/m1/s1
InChIKeyDENSLXXGCCHZGP-OAQYLSRUSA-N
MW533.64 g/mol
LogP5.52
Rot. Bonds8

About N-[4-[2,3-dimethyl-4-[(1R)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]phenoxy]-2-methylbutan-2-yl]acetamide

N-[4-[2,3-dimethyl-4-[(1R)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]phenoxy]-2-methylbutan-2-yl]acetamide (PubChem CID 11533877) has the molecular formula C29H38F3N3O3 and a molecular weight of 533.64 g/mol. Its IUPAC name is N-[4-[2,3-dimethyl-4-[(1R)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]phenoxy]-2-methylbutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[2,3-dimethyl-4-[(1R)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]phenoxy]-2-methylbutan-2-yl]acetamide
PubChem CID11533877
Molecular FormulaC29H38F3N3O3
Molecular Weight533.64 g/mol
Exact Mass533.29
IUPAC NameN-[4-[2,3-dimethyl-4-[(1R)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]phenoxy]-2-methylbutan-2-yl]acetamide
SMILESCC(=O)NC(C)(C)CCOc1ccc([C@@H](C)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c(C)c1C
InChIInChI=1S/C29H38F3N3O3/c1-19-20(2)26(38-18-13-28(5,6)33-22(4)36)12-11-25(19)21(3)34-14-16-35(17-15-34)27(37)23-7-9-24(10-8-23)29(30,31)32/h7-12,21H,13-18H2,1-6H3,(H,33,36)/t21-/m1/s1
InChIKeyDENSLXXGCCHZGP-OAQYLSRUSA-N
XLogP5.52
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.64
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2,3-dimethyl-4-[(1R)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]phenoxy]-2-methylbutan-2-yl]acetamide?
The IUPAC name of N-[4-[2,3-dimethyl-4-[(1R)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]phenoxy]-2-methylbutan-2-yl]acetamide (CID 11533877) is N-[4-[2,3-dimethyl-4-[(1R)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]phenoxy]-2-methylbutan-2-yl]acetamide.
What is the SMILES notation for N-[4-[2,3-dimethyl-4-[(1R)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]phenoxy]-2-methylbutan-2-yl]acetamide?
The canonical SMILES for N-[4-[2,3-dimethyl-4-[(1R)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]phenoxy]-2-methylbutan-2-yl]acetamide is CC(=O)NC(C)(C)CCOc1ccc([C@@H](C)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c(C)c1C.
What is the InChIKey of N-[4-[2,3-dimethyl-4-[(1R)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]phenoxy]-2-methylbutan-2-yl]acetamide?
The InChIKey is DENSLXXGCCHZGP-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H38F3N3O3/c1-19-20(2)26(38-18-13-28(5,6)33-22(4)36)12-11-25(19)21(3)34-14-16-35(17-15-34)27(37)23-7-9-24(10-8-23)29(30,31)32/h7-12,21H,13-18H2,1-6H3,(H,33,36)/t21-/m1/s1.
What are the key properties of N-[4-[2,3-dimethyl-4-[(1R)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]phenoxy]-2-methylbutan-2-yl]acetamide?
N-[4-[2,3-dimethyl-4-[(1R)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]phenoxy]-2-methylbutan-2-yl]acetamide has a molecular weight of 533.64 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,3-dimethyl-4-[(1R)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]phenoxy]-2-methylbutan-2-yl]acetamide is sourced from PubChem (CID 11533877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).