N-[4-[4-[1-(diethylamino)-1-oxo-2-phenylpropan-2-yl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide

C35H38FN5O2 — CID 68870434

IUPACN-[4-[4-[1-(diethylamino)-1-oxo-2-phenylpropan-2-yl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide
SMILESCCN(CC)C(=O)C(C)(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3cccnc3)cc2F)CC1
InChIInChI=1S/C35H38FN5O2/c1-4-39(5-2)34(43)35(3,27-13-7-6-8-14-27)41-22-20-40(21-23-41)32-18-17-28(24-31(32)36)38-33(42)30-16-10-9-15-29(30)26-12-11-19-37-25-26/h6-19,24-25H,4-5,20-23H2,1-3H3,(H,38,42)
InChIKeyKJKKTYCKBARNTN-UHFFFAOYSA-N
MW579.72 g/mol
LogP6.05
Rot. Bonds9

About N-[4-[4-[1-(diethylamino)-1-oxo-2-phenylpropan-2-yl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide

N-[4-[4-[1-(diethylamino)-1-oxo-2-phenylpropan-2-yl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide (PubChem CID 68870434) has the molecular formula C35H38FN5O2 and a molecular weight of 579.72 g/mol. Its IUPAC name is N-[4-[4-[1-(diethylamino)-1-oxo-2-phenylpropan-2-yl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide.

Molecular Properties

Compound NameN-[4-[4-[1-(diethylamino)-1-oxo-2-phenylpropan-2-yl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide
PubChem CID68870434
Molecular FormulaC35H38FN5O2
Molecular Weight579.72 g/mol
Exact Mass579.30
IUPAC NameN-[4-[4-[1-(diethylamino)-1-oxo-2-phenylpropan-2-yl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide
SMILESCCN(CC)C(=O)C(C)(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3cccnc3)cc2F)CC1
InChIInChI=1S/C35H38FN5O2/c1-4-39(5-2)34(43)35(3,27-13-7-6-8-14-27)41-22-20-40(21-23-41)32-18-17-28(24-31(32)36)38-33(42)30-16-10-9-15-29(30)26-12-11-19-37-25-26/h6-19,24-25H,4-5,20-23H2,1-3H3,(H,38,42)
InChIKeyKJKKTYCKBARNTN-UHFFFAOYSA-N
XLogP6.05
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.72
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-[(1R)-2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide
CID 25152075
N,N-diethyl-2-[4-(2-fluoro-4-pyridin-3-ylphenyl)piperazin-1-yl]-2-phenylacetamide
CID 42643943
(Z)-but-2-enedioic acid;N,N-diethyl-2-[4-[2-fluoro-4-[2-oxo-2-(2-pyridin-3-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetamide
CID 123379903
N-tert-butyl-4-[2-(diethylcarbamoyl)-4-[(2-fluorobenzoyl)amino]phenyl]piperazine-1-carboxamide
CID 42673256
1,1-diethyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)urea
CID 47264836
2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N,N-diethyl-5-[(2-fluorobenzoyl)amino]benzamide
CID 42673115
N-[4-(6,11-dihydrobenzo[c][1]benzazepine-5-carbonyl)-3-methylphenyl]-2-pyridin-3-ylbenzamide
CID 22099878
5-[(2-fluorobenzoyl)amino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 1055044
N-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-diphenylpyrazole-4-carboxamide
CID 56500113
N-(3-fluoro-4-methoxyphenyl)-2-pyridin-3-ylquinoline-4-carboxamide
CID 55868418
N-[3-(diethylcarbamoyl)-4-piperidin-1-ylphenyl]naphthalene-1-carboxamide
CID 1066031
N,N-diethyl-5-[(4-phenylbenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 3374189

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[1-(diethylamino)-1-oxo-2-phenylpropan-2-yl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide?
The IUPAC name of N-[4-[4-[1-(diethylamino)-1-oxo-2-phenylpropan-2-yl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide (CID 68870434) is N-[4-[4-[1-(diethylamino)-1-oxo-2-phenylpropan-2-yl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide.
What is the SMILES notation for N-[4-[4-[1-(diethylamino)-1-oxo-2-phenylpropan-2-yl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide?
The canonical SMILES for N-[4-[4-[1-(diethylamino)-1-oxo-2-phenylpropan-2-yl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide is CCN(CC)C(=O)C(C)(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3cccnc3)cc2F)CC1.
What is the InChIKey of N-[4-[4-[1-(diethylamino)-1-oxo-2-phenylpropan-2-yl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide?
The InChIKey is KJKKTYCKBARNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN5O2/c1-4-39(5-2)34(43)35(3,27-13-7-6-8-14-27)41-22-20-40(21-23-41)32-18-17-28(24-31(32)36)38-33(42)30-16-10-9-15-29(30)26-12-11-19-37-25-26/h6-19,24-25H,4-5,20-23H2,1-3H3,(H,38,42).
What are the key properties of N-[4-[4-[1-(diethylamino)-1-oxo-2-phenylpropan-2-yl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide?
N-[4-[4-[1-(diethylamino)-1-oxo-2-phenylpropan-2-yl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide has a molecular weight of 579.72 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[1-(diethylamino)-1-oxo-2-phenylpropan-2-yl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide is sourced from PubChem (CID 68870434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).