N-[(2,4-difluorophenyl)methyl]-4-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]amino]piperidine-4-carboxamide

C26H28F2N4O2 — CID 23850406

IUPACN-[(2,4-difluorophenyl)methyl]-4-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]amino]piperidine-4-carboxamide
SMILESCc1ccc(C)n1-c1ccc(C(=O)NC2(C(=O)NCc3ccc(F)cc3F)CCNCC2)cc1
InChIInChI=1S/C26H28F2N4O2/c1-17-3-4-18(2)32(17)22-9-6-19(7-10-22)24(33)31-26(11-13-29-14-12-26)25(34)30-16-20-5-8-21(27)15-23(20)28/h3-10,15,29H,11-14,16H2,1-2H3,(H,30,34)(H,31,33)
InChIKeyXQXZAHINVTXQDY-UHFFFAOYSA-N
MW466.53 g/mol
LogP3.54
Rot. Bonds6

About N-[(2,4-difluorophenyl)methyl]-4-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]amino]piperidine-4-carboxamide

N-[(2,4-difluorophenyl)methyl]-4-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]amino]piperidine-4-carboxamide (PubChem CID 23850406) has the molecular formula C26H28F2N4O2 and a molecular weight of 466.53 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-4-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]amino]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-4-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]amino]piperidine-4-carboxamide
PubChem CID23850406
Molecular FormulaC26H28F2N4O2
Molecular Weight466.53 g/mol
Exact Mass466.22
IUPAC NameN-[(2,4-difluorophenyl)methyl]-4-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]amino]piperidine-4-carboxamide
SMILESCc1ccc(C)n1-c1ccc(C(=O)NC2(C(=O)NCc3ccc(F)cc3F)CCNCC2)cc1
InChIInChI=1S/C26H28F2N4O2/c1-17-3-4-18(2)32(17)22-9-6-19(7-10-22)24(33)31-26(11-13-29-14-12-26)25(34)30-16-20-5-8-21(27)15-23(20)28/h3-10,15,29H,11-14,16H2,1-2H3,(H,30,34)(H,31,33)
InChIKeyXQXZAHINVTXQDY-UHFFFAOYSA-N
XLogP3.54
TPSA75.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

N-[(2,4-difluorophenyl)methyl]-4-[(4-fluoronaphthalene-1-carbonyl)amino]piperidine-4-carboxamide
CID 3805914
4,5-dichloro-N-[4-[(2,4-difluorophenyl)methylcarbamoyl]piperidin-4-yl]-1,2-thiazole-3-carboxamide
CID 23761712
N-[(2,4-difluorophenyl)methyl]-4-[3-(4-fluorophenyl)sulfanylpropanoylamino]piperidine-4-carboxamide
CID 23795605
N-[(2,4-difluorophenyl)methyl]-4-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]piperidine-4-carboxamide
CID 23851701
4-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2,4-difluorophenyl)methyl]piperidine-4-carboxamide
CID 74227983
N-[(2,4-difluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxamide
CID 55166503
N-[1-[(4-bromo-2-fluorophenyl)methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 69268257
1-(4-tert-butylbenzoyl)-N-[(2,4-difluorophenyl)methyl]-4-methylpiperidine-4-carboxamide
CID 52999168
4-(chloromethyl)-N-[(2,4-difluorophenyl)methyl]benzamide
CID 62228707
4-carbamothioyl-N-[(2,4-difluorophenyl)methyl]benzamide
CID 62063820
1-amino-N-[(2,4-difluorophenyl)methyl]cyclohexane-1-carboxamide
CID 62228717
N-[(2,4-difluorophenyl)methyl]-4-iodobenzamide
CID 60739464

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-4-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]amino]piperidine-4-carboxamide?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-4-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]amino]piperidine-4-carboxamide (CID 23850406) is N-[(2,4-difluorophenyl)methyl]-4-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]amino]piperidine-4-carboxamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-4-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]amino]piperidine-4-carboxamide?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-4-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]amino]piperidine-4-carboxamide is Cc1ccc(C)n1-c1ccc(C(=O)NC2(C(=O)NCc3ccc(F)cc3F)CCNCC2)cc1.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-4-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]amino]piperidine-4-carboxamide?
The InChIKey is XQXZAHINVTXQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N4O2/c1-17-3-4-18(2)32(17)22-9-6-19(7-10-22)24(33)31-26(11-13-29-14-12-26)25(34)30-16-20-5-8-21(27)15-23(20)28/h3-10,15,29H,11-14,16H2,1-2H3,(H,30,34)(H,31,33).
What are the key properties of N-[(2,4-difluorophenyl)methyl]-4-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]amino]piperidine-4-carboxamide?
N-[(2,4-difluorophenyl)methyl]-4-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]amino]piperidine-4-carboxamide has a molecular weight of 466.53 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-4-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]amino]piperidine-4-carboxamide is sourced from PubChem (CID 23850406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).