N-(4-pyrrolidin-1-ylphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide

C24H27F3N6O — CID 3229059

IUPACN-(4-pyrrolidin-1-ylphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide
SMILESO=C(CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C24H27F3N6O/c25-24(26,27)17-3-8-22-21(15-17)29-30-33(22)20-9-13-31(14-10-20)16-23(34)28-18-4-6-19(7-5-18)32-11-1-2-12-32/h3-8,15,20H,1-2,9-14,16H2,(H,28,34)
InChIKeyYCCUUSCJIDQDJG-UHFFFAOYSA-N
MW472.52 g/mol
LogP4.33
Rot. Bonds5

About N-(4-pyrrolidin-1-ylphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide

N-(4-pyrrolidin-1-ylphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide (PubChem CID 3229059) has the molecular formula C24H27F3N6O and a molecular weight of 472.52 g/mol. Its IUPAC name is N-(4-pyrrolidin-1-ylphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-pyrrolidin-1-ylphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide
PubChem CID3229059
Molecular FormulaC24H27F3N6O
Molecular Weight472.52 g/mol
Exact Mass472.22
IUPAC NameN-(4-pyrrolidin-1-ylphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide
SMILESO=C(CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C24H27F3N6O/c25-24(26,27)17-3-8-22-21(15-17)29-30-33(22)20-9-13-31(14-10-20)16-23(34)28-18-4-6-19(7-5-18)32-11-1-2-12-32/h3-8,15,20H,1-2,9-14,16H2,(H,28,34)
InChIKeyYCCUUSCJIDQDJG-UHFFFAOYSA-N
XLogP4.33
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-pyrrolidin-1-ylphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide?
The IUPAC name of N-(4-pyrrolidin-1-ylphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide (CID 3229059) is N-(4-pyrrolidin-1-ylphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide.
What is the SMILES notation for N-(4-pyrrolidin-1-ylphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide?
The canonical SMILES for N-(4-pyrrolidin-1-ylphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide is O=C(CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1)Nc1ccc(N2CCCC2)cc1.
What is the InChIKey of N-(4-pyrrolidin-1-ylphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide?
The InChIKey is YCCUUSCJIDQDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O/c25-24(26,27)17-3-8-22-21(15-17)29-30-33(22)20-9-13-31(14-10-20)16-23(34)28-18-4-6-19(7-5-18)32-11-1-2-12-32/h3-8,15,20H,1-2,9-14,16H2,(H,28,34).
What are the key properties of N-(4-pyrrolidin-1-ylphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide?
N-(4-pyrrolidin-1-ylphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide has a molecular weight of 472.52 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-pyrrolidin-1-ylphenyl)-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide is sourced from PubChem (CID 3229059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).