N-[[4-[[2-[3-(dimethylamino)propylamino]-4-pyridinyl]-hydroxymethyl]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide

C26H30FN5O3 — CID 25195953

IUPACN-[[4-[[2-[3-(dimethylamino)propylamino]-4-pyridinyl]-hydroxymethyl]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
SMILESCN(C)CCCNc1cc(C(O)c2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2)ccn1
InChIInChI=1S/C26H30FN5O3/c1-32(2)15-3-13-28-23-17-20(12-14-29-23)25(34)19-6-10-22(11-7-19)30-26(35)31-24(33)16-18-4-8-21(27)9-5-18/h4-12,14,17,25,34H,3,13,15-16H2,1-2H3,(H,28,29)(H2,30,31,33,35)
InChIKeyQXORRZSMTOOLCB-UHFFFAOYSA-N
MW479.56 g/mol
LogP3.56
Rot. Bonds10

About N-[[4-[[2-[3-(dimethylamino)propylamino]-4-pyridinyl]-hydroxymethyl]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide

N-[[4-[[2-[3-(dimethylamino)propylamino]-4-pyridinyl]-hydroxymethyl]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (PubChem CID 25195953) has the molecular formula C26H30FN5O3 and a molecular weight of 479.56 g/mol. Its IUPAC name is N-[[4-[[2-[3-(dimethylamino)propylamino]-4-pyridinyl]-hydroxymethyl]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[[4-[[2-[3-(dimethylamino)propylamino]-4-pyridinyl]-hydroxymethyl]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
PubChem CID25195953
Molecular FormulaC26H30FN5O3
Molecular Weight479.56 g/mol
Exact Mass479.23
IUPAC NameN-[[4-[[2-[3-(dimethylamino)propylamino]-4-pyridinyl]-hydroxymethyl]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
SMILESCN(C)CCCNc1cc(C(O)c2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2)ccn1
InChIInChI=1S/C26H30FN5O3/c1-32(2)15-3-13-28-23-17-20(12-14-29-23)25(34)19-6-10-22(11-7-19)30-26(35)31-24(33)16-18-4-8-21(27)9-5-18/h4-12,14,17,25,34H,3,13,15-16H2,1-2H3,(H,28,29)(H2,30,31,33,35)
InChIKeyQXORRZSMTOOLCB-UHFFFAOYSA-N
XLogP3.56
TPSA106.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[2-[3-(dimethylamino)propylamino]-4-pyridinyl]-hydroxymethyl]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[[4-[[2-[3-(dimethylamino)propylamino]-4-pyridinyl]-hydroxymethyl]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (CID 25195953) is N-[[4-[[2-[3-(dimethylamino)propylamino]-4-pyridinyl]-hydroxymethyl]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[[4-[[2-[3-(dimethylamino)propylamino]-4-pyridinyl]-hydroxymethyl]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[[4-[[2-[3-(dimethylamino)propylamino]-4-pyridinyl]-hydroxymethyl]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide is CN(C)CCCNc1cc(C(O)c2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2)ccn1.
What is the InChIKey of N-[[4-[[2-[3-(dimethylamino)propylamino]-4-pyridinyl]-hydroxymethyl]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is QXORRZSMTOOLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O3/c1-32(2)15-3-13-28-23-17-20(12-14-29-23)25(34)19-6-10-22(11-7-19)30-26(35)31-24(33)16-18-4-8-21(27)9-5-18/h4-12,14,17,25,34H,3,13,15-16H2,1-2H3,(H,28,29)(H2,30,31,33,35).
What are the key properties of N-[[4-[[2-[3-(dimethylamino)propylamino]-4-pyridinyl]-hydroxymethyl]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
N-[[4-[[2-[3-(dimethylamino)propylamino]-4-pyridinyl]-hydroxymethyl]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 479.56 g/mol, XLogP of 3.56, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[2-[3-(dimethylamino)propylamino]-4-pyridinyl]-hydroxymethyl]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 25195953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).