N-[6-[2-[[2-(pyrrolidin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-1H-benzimidazol-2-yl]acetamide

C24H27F3N6O3 — CID 11477628

IUPACN-[6-[2-[[2-(pyrrolidin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-1H-benzimidazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(CCNC(=O)Nc3cc(C(F)(F)F)ccc3OCC3CCCN3)cc2[nH]1
InChIInChI=1S/C24H27F3N6O3/c1-14(34)30-22-31-18-6-4-15(11-19(18)32-22)8-10-29-23(35)33-20-12-16(24(25,26)27)5-7-21(20)36-13-17-3-2-9-28-17/h4-7,11-12,17,28H,2-3,8-10,13H2,1H3,(H2,29,33,35)(H2,30,31,32,34)
InChIKeySHEANPXZMJCZLW-UHFFFAOYSA-N
MW504.51 g/mol
LogP4.04
Rot. Bonds8

About N-[6-[2-[[2-(pyrrolidin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-1H-benzimidazol-2-yl]acetamide

N-[6-[2-[[2-(pyrrolidin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-1H-benzimidazol-2-yl]acetamide (PubChem CID 11477628) has the molecular formula C24H27F3N6O3 and a molecular weight of 504.51 g/mol. Its IUPAC name is N-[6-[2-[[2-(pyrrolidin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-1H-benzimidazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[2-[[2-(pyrrolidin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-1H-benzimidazol-2-yl]acetamide
PubChem CID11477628
Molecular FormulaC24H27F3N6O3
Molecular Weight504.51 g/mol
Exact Mass504.21
IUPAC NameN-[6-[2-[[2-(pyrrolidin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-1H-benzimidazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(CCNC(=O)Nc3cc(C(F)(F)F)ccc3OCC3CCCN3)cc2[nH]1
InChIInChI=1S/C24H27F3N6O3/c1-14(34)30-22-31-18-6-4-15(11-19(18)32-22)8-10-29-23(35)33-20-12-16(24(25,26)27)5-7-21(20)36-13-17-3-2-9-28-17/h4-7,11-12,17,28H,2-3,8-10,13H2,1H3,(H2,29,33,35)(H2,30,31,32,34)
InChIKeySHEANPXZMJCZLW-UHFFFAOYSA-N
XLogP4.04
TPSA120.17 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 54.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[[2-(pyrrolidin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-1H-benzimidazol-2-yl]acetamide?
The IUPAC name of N-[6-[2-[[2-(pyrrolidin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-1H-benzimidazol-2-yl]acetamide (CID 11477628) is N-[6-[2-[[2-(pyrrolidin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-1H-benzimidazol-2-yl]acetamide.
What is the SMILES notation for N-[6-[2-[[2-(pyrrolidin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-1H-benzimidazol-2-yl]acetamide?
The canonical SMILES for N-[6-[2-[[2-(pyrrolidin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-1H-benzimidazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(CCNC(=O)Nc3cc(C(F)(F)F)ccc3OCC3CCCN3)cc2[nH]1.
What is the InChIKey of N-[6-[2-[[2-(pyrrolidin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-1H-benzimidazol-2-yl]acetamide?
The InChIKey is SHEANPXZMJCZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O3/c1-14(34)30-22-31-18-6-4-15(11-19(18)32-22)8-10-29-23(35)33-20-12-16(24(25,26)27)5-7-21(20)36-13-17-3-2-9-28-17/h4-7,11-12,17,28H,2-3,8-10,13H2,1H3,(H2,29,33,35)(H2,30,31,32,34).
What are the key properties of N-[6-[2-[[2-(pyrrolidin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-1H-benzimidazol-2-yl]acetamide?
N-[6-[2-[[2-(pyrrolidin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-1H-benzimidazol-2-yl]acetamide has a molecular weight of 504.51 g/mol, XLogP of 4.04, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-[[2-(pyrrolidin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-1H-benzimidazol-2-yl]acetamide is sourced from PubChem (CID 11477628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).