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

C27H35FN4O3 — CID 58870766

IUPAC(3S)-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]oxolane-3-carboxamide
SMILESCCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)[C@H]3CCOC3)cc2F)CC1
InChIInChI=1S/C27H35FN4O3/c1-3-30(4-2)27(34)25(20-8-6-5-7-9-20)32-15-13-31(14-16-32)24-11-10-22(18-23(24)28)29-26(33)21-12-17-35-19-21/h5-11,18,21,25H,3-4,12-17,19H2,1-2H3,(H,29,33)/t21-,25?/m0/s1
InChIKeyMSJRDCWZJJRJIG-BWDMCYIDSA-N
MW482.60 g/mol
LogP3.53
Rot. Bonds8

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

(3S)-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]oxolane-3-carboxamide (PubChem CID 58870766) has the molecular formula C27H35FN4O3 and a molecular weight of 482.60 g/mol. Its IUPAC name is (3S)-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]oxolane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]oxolane-3-carboxamide
PubChem CID58870766
Molecular FormulaC27H35FN4O3
Molecular Weight482.60 g/mol
Exact Mass482.27
IUPAC Name(3S)-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]oxolane-3-carboxamide
SMILESCCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)[C@H]3CCOC3)cc2F)CC1
InChIInChI=1S/C27H35FN4O3/c1-3-30(4-2)27(34)25(20-8-6-5-7-9-20)32-15-13-31(14-16-32)24-11-10-22(18-23(24)28)29-26(33)21-12-17-35-19-21/h5-11,18,21,25H,3-4,12-17,19H2,1-2H3,(H,29,33)/t21-,25?/m0/s1
InChIKeyMSJRDCWZJJRJIG-BWDMCYIDSA-N
XLogP3.53
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 53.53
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-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]oxolane-3-carboxamide
CID 58870638
(3S)-N-[4-(4-benzhydrylpiperazin-1-yl)-3-fluorophenyl]oxolane-3-carboxamide
CID 67678449
N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-methylcyclopropane-1-carboxamide
CID 58870720
N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethyl-3,4-dihydropyrazole-3-carboxamide
CID 70143517
N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-methoxyphenyl]cyclopentanecarboxamide
CID 58870702
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-nitrophenyl)piperazin-1-yl]-2-phenylacetamide
CID 58157308
N,N-diethyl-2-[4-(2-fluoro-4-formylphenyl)piperazin-1-yl]-2-phenylacetamide
CID 86612370
N,N-diethyl-2-[4-(2-fluoro-4-pyridin-3-ylphenyl)piperazin-1-yl]-2-phenylacetamide
CID 42643943
2-[4-[4-[(1Z)-1-aminobuta-1,3-dienyl]-2-fluorophenyl]piperazin-1-yl]-N,N-diethyl-2-phenylacetamide
CID 89175328
N-[4-[4-[1-(4-cyanophenyl)-2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
CID 69305104
methyl 2-[4-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate
CID 58870692

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]oxolane-3-carboxamide?
The IUPAC name of (3S)-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]oxolane-3-carboxamide (CID 58870766) is (3S)-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]oxolane-3-carboxamide.
What is the SMILES notation for (3S)-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]oxolane-3-carboxamide?
The canonical SMILES for (3S)-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]oxolane-3-carboxamide is CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)[C@H]3CCOC3)cc2F)CC1.
What is the InChIKey of (3S)-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]oxolane-3-carboxamide?
The InChIKey is MSJRDCWZJJRJIG-BWDMCYIDSA-N. The full InChI is InChI=1S/C27H35FN4O3/c1-3-30(4-2)27(34)25(20-8-6-5-7-9-20)32-15-13-31(14-16-32)24-11-10-22(18-23(24)28)29-26(33)21-12-17-35-19-21/h5-11,18,21,25H,3-4,12-17,19H2,1-2H3,(H,29,33)/t21-,25?/m0/s1.
What are the key properties of (3S)-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]oxolane-3-carboxamide?
(3S)-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]oxolane-3-carboxamide has a molecular weight of 482.60 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]oxolane-3-carboxamide is sourced from PubChem (CID 58870766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).