N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-methylcyclopropane-1-carboxamide

C27H35FN4O2 — CID 58870720

IUPACN-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-methylcyclopropane-1-carboxamide
SMILESCCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)C3CC3C)cc2F)CC1
InChIInChI=1S/C27H35FN4O2/c1-4-30(5-2)27(34)25(20-9-7-6-8-10-20)32-15-13-31(14-16-32)24-12-11-21(18-23(24)28)29-26(33)22-17-19(22)3/h6-12,18-19,22,25H,4-5,13-17H2,1-3H3,(H,29,33)
InChIKeyLXDRHZLNFHQHNH-UHFFFAOYSA-N
MW466.60 g/mol
LogP4.15
Rot. Bonds8

About N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-methylcyclopropane-1-carboxamide

N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-methylcyclopropane-1-carboxamide (PubChem CID 58870720) has the molecular formula C27H35FN4O2 and a molecular weight of 466.60 g/mol. Its IUPAC name is N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-methylcyclopropane-1-carboxamide
PubChem CID58870720
Molecular FormulaC27H35FN4O2
Molecular Weight466.60 g/mol
Exact Mass466.27
IUPAC NameN-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-methylcyclopropane-1-carboxamide
SMILESCCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)C3CC3C)cc2F)CC1
InChIInChI=1S/C27H35FN4O2/c1-4-30(5-2)27(34)25(20-9-7-6-8-10-20)32-15-13-31(14-16-32)24-12-11-21(18-23(24)28)29-26(33)22-17-19(22)3/h6-12,18-19,22,25H,4-5,13-17H2,1-3H3,(H,29,33)
InChIKeyLXDRHZLNFHQHNH-UHFFFAOYSA-N
XLogP4.15
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]oxolane-3-carboxamide
CID 58870766
N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethyl-3,4-dihydropyrazole-3-carboxamide
CID 70143517
N,N-diethyl-2-[4-[2-fluoro-4-(4-methylphenyl)phenyl]piperazin-1-yl]-2-phenylacetamide
CID 58055774
N,N-diethyl-2-[4-(2-fluoro-4-formylphenyl)piperazin-1-yl]-2-phenylacetamide
CID 86612370
N,N-diethyl-2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-phenylacetamide
CID 58157308
N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-methoxyphenyl]cyclopentanecarboxamide
CID 58870702
N-[4-[4-[1-(4-cyanophenyl)-2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
CID 69305104
N,N-diethyl-2-[4-(2-fluoro-4-pyridin-3-ylphenyl)piperazin-1-yl]-2-phenylacetamide
CID 42643943
methyl 2-[4-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate
CID 58870692
2-[4-[4-[(1Z)-1-aminobuta-1,3-dienyl]-2-fluorophenyl]piperazin-1-yl]-N,N-diethyl-2-phenylacetamide
CID 89175328
methyl 2-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-1,3-oxazole-4-carboxylate
CID 58055766
N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]oxolane-3-carboxamide
CID 58870638

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-methylcyclopropane-1-carboxamide?
The IUPAC name of N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-methylcyclopropane-1-carboxamide (CID 58870720) is N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-methylcyclopropane-1-carboxamide is CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)C3CC3C)cc2F)CC1.
What is the InChIKey of N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-methylcyclopropane-1-carboxamide?
The InChIKey is LXDRHZLNFHQHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN4O2/c1-4-30(5-2)27(34)25(20-9-7-6-8-10-20)32-15-13-31(14-16-32)24-12-11-21(18-23(24)28)29-26(33)22-17-19(22)3/h6-12,18-19,22,25H,4-5,13-17H2,1-3H3,(H,29,33).
What are the key properties of N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-methylcyclopropane-1-carboxamide?
N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 466.60 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 58870720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).