4-[2-(3-aminopropylamino)ethyl]-N-[4-[4-[4-cyano-6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide

C29H32F3N7O3S — CID 169172426

IUPAC4-[2-(3-aminopropylamino)ethyl]-N-[4-[4-[4-cyano-6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide
SMILESN#Cc1cc(N2CCN(S(=O)(=O)c3ccc(NC(=O)c4ccc(CCNCCCN)cc4)cc3)CC2)nc(C(F)(F)F)c1
InChIInChI=1S/C29H32F3N7O3S/c30-29(31,32)26-18-22(20-34)19-27(37-26)38-14-16-39(17-15-38)43(41,42)25-8-6-24(7-9-25)36-28(40)23-4-2-21(3-5-23)10-13-35-12-1-11-33/h2-9,18-19,35H,1,10-17,33H2,(H,36,40)
InChIKeyYODNFSOIMCWPMF-UHFFFAOYSA-N
MW615.68 g/mol
LogP3.22
Rot. Bonds11

About 4-[2-(3-aminopropylamino)ethyl]-N-[4-[4-[4-cyano-6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide

4-[2-(3-aminopropylamino)ethyl]-N-[4-[4-[4-cyano-6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide (PubChem CID 169172426) has the molecular formula C29H32F3N7O3S and a molecular weight of 615.68 g/mol. Its IUPAC name is 4-[2-(3-aminopropylamino)ethyl]-N-[4-[4-[4-cyano-6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide.

Molecular Properties

Compound Name4-[2-(3-aminopropylamino)ethyl]-N-[4-[4-[4-cyano-6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide
PubChem CID169172426
Molecular FormulaC29H32F3N7O3S
Molecular Weight615.68 g/mol
Exact Mass615.22
IUPAC Name4-[2-(3-aminopropylamino)ethyl]-N-[4-[4-[4-cyano-6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide
SMILESN#Cc1cc(N2CCN(S(=O)(=O)c3ccc(NC(=O)c4ccc(CCNCCCN)cc4)cc3)CC2)nc(C(F)(F)F)c1
InChIInChI=1S/C29H32F3N7O3S/c30-29(31,32)26-18-22(20-34)19-27(37-26)38-14-16-39(17-15-38)43(41,42)25-8-6-24(7-9-25)36-28(40)23-4-2-21(3-5-23)10-13-35-12-1-11-33/h2-9,18-19,35H,1,10-17,33H2,(H,36,40)
InChIKeyYODNFSOIMCWPMF-UHFFFAOYSA-N
XLogP3.22
TPSA144.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.68
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(aminomethyl)-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-2-hydroxybenzamide
CID 169172410
3-[[(3-aminocyclobutyl)methylamino]methyl]-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide
CID 169172276
N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-3-[(3-piperazin-1-ylpropylamino)methyl]benzamide
CID 169172427
4-(chloromethyl)-N-[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]benzamide
CID 169172477
N-(4-butylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 8961050
N-(4-ethylphenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 26697285
4-pyrrolidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252425
N-(3-cyanophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2710397
N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-3-piperazin-1-ylbenzamide
CID 169172461
3-(azetidin-3-ylmethoxy)-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide
CID 169172333
4-morpholin-4-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 17391128
N-(4-cyanophenyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 18266563

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-aminopropylamino)ethyl]-N-[4-[4-[4-cyano-6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide?
The IUPAC name of 4-[2-(3-aminopropylamino)ethyl]-N-[4-[4-[4-cyano-6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide (CID 169172426) is 4-[2-(3-aminopropylamino)ethyl]-N-[4-[4-[4-cyano-6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide.
What is the SMILES notation for 4-[2-(3-aminopropylamino)ethyl]-N-[4-[4-[4-cyano-6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide?
The canonical SMILES for 4-[2-(3-aminopropylamino)ethyl]-N-[4-[4-[4-cyano-6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide is N#Cc1cc(N2CCN(S(=O)(=O)c3ccc(NC(=O)c4ccc(CCNCCCN)cc4)cc3)CC2)nc(C(F)(F)F)c1.
What is the InChIKey of 4-[2-(3-aminopropylamino)ethyl]-N-[4-[4-[4-cyano-6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide?
The InChIKey is YODNFSOIMCWPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7O3S/c30-29(31,32)26-18-22(20-34)19-27(37-26)38-14-16-39(17-15-38)43(41,42)25-8-6-24(7-9-25)36-28(40)23-4-2-21(3-5-23)10-13-35-12-1-11-33/h2-9,18-19,35H,1,10-17,33H2,(H,36,40).
What are the key properties of 4-[2-(3-aminopropylamino)ethyl]-N-[4-[4-[4-cyano-6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide?
4-[2-(3-aminopropylamino)ethyl]-N-[4-[4-[4-cyano-6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide has a molecular weight of 615.68 g/mol, XLogP of 3.22, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-aminopropylamino)ethyl]-N-[4-[4-[4-cyano-6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide is sourced from PubChem (CID 169172426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).