N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pentanamide

C25H34F3N5O3 — CID 11691963

IUPACN-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pentanamide
SMILESCCCC(NC(=O)Cc1cccc(OC(F)(F)F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIInChI=1S/C25H34F3N5O3/c1-4-8-20(30-22(34)14-18-9-7-10-19(13-18)36-25(26,27)28)23(35)31-21-15-33(17-29-21)24(2,3)16-32-11-5-6-12-32/h7,9-10,13,15,17,20H,4-6,8,11-12,14,16H2,1-3H3,(H,30,34)(H,31,35)
InChIKeyBNFYDXKSRIJMAI-UHFFFAOYSA-N
MW509.57 g/mol
LogP4.08
Rot. Bonds11

About N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pentanamide

N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pentanamide (PubChem CID 11691963) has the molecular formula C25H34F3N5O3 and a molecular weight of 509.57 g/mol. Its IUPAC name is N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pentanamide.

Molecular Properties

Compound NameN-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pentanamide
PubChem CID11691963
Molecular FormulaC25H34F3N5O3
Molecular Weight509.57 g/mol
Exact Mass509.26
IUPAC NameN-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pentanamide
SMILESCCCC(NC(=O)Cc1cccc(OC(F)(F)F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIInChI=1S/C25H34F3N5O3/c1-4-8-20(30-22(34)14-18-9-7-10-19(13-18)36-25(26,27)28)23(35)31-21-15-33(17-29-21)24(2,3)16-32-11-5-6-12-32/h7,9-10,13,15,17,20H,4-6,8,11-12,14,16H2,1-3H3,(H,30,34)(H,31,35)
InChIKeyBNFYDXKSRIJMAI-UHFFFAOYSA-N
XLogP4.08
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pentanamide?
The IUPAC name of N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pentanamide (CID 11691963) is N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pentanamide.
What is the SMILES notation for N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pentanamide?
The canonical SMILES for N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pentanamide is CCCC(NC(=O)Cc1cccc(OC(F)(F)F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1.
What is the InChIKey of N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pentanamide?
The InChIKey is BNFYDXKSRIJMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F3N5O3/c1-4-8-20(30-22(34)14-18-9-7-10-19(13-18)36-25(26,27)28)23(35)31-21-15-33(17-29-21)24(2,3)16-32-11-5-6-12-32/h7,9-10,13,15,17,20H,4-6,8,11-12,14,16H2,1-3H3,(H,30,34)(H,31,35).
What are the key properties of N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pentanamide?
N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pentanamide has a molecular weight of 509.57 g/mol, XLogP of 4.08, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pentanamide is sourced from PubChem (CID 11691963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).