(3S)-N-[4-(4-benzhydrylpiperazin-1-yl)-3-fluorophenyl]oxolane-3-carboxamide

C28H30FN3O2 — CID 67678449

IUPAC(3S)-N-[4-(4-benzhydrylpiperazin-1-yl)-3-fluorophenyl]oxolane-3-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(F)c1)[C@H]1CCOC1
InChIInChI=1S/C28H30FN3O2/c29-25-19-24(30-28(33)23-13-18-34-20-23)11-12-26(25)31-14-16-32(17-15-31)27(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-12,19,23,27H,13-18,20H2,(H,30,33)/t23-/m0/s1
InChIKeySTSKJQPZEBYZLR-QHCPKHFHSA-N
MW459.57 g/mol
LogP4.71
Rot. Bonds6

About (3S)-N-[4-(4-benzhydrylpiperazin-1-yl)-3-fluorophenyl]oxolane-3-carboxamide

(3S)-N-[4-(4-benzhydrylpiperazin-1-yl)-3-fluorophenyl]oxolane-3-carboxamide (PubChem CID 67678449) has the molecular formula C28H30FN3O2 and a molecular weight of 459.57 g/mol. Its IUPAC name is (3S)-N-[4-(4-benzhydrylpiperazin-1-yl)-3-fluorophenyl]oxolane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-(4-benzhydrylpiperazin-1-yl)-3-fluorophenyl]oxolane-3-carboxamide
PubChem CID67678449
Molecular FormulaC28H30FN3O2
Molecular Weight459.57 g/mol
Exact Mass459.23
IUPAC Name(3S)-N-[4-(4-benzhydrylpiperazin-1-yl)-3-fluorophenyl]oxolane-3-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(F)c1)[C@H]1CCOC1
InChIInChI=1S/C28H30FN3O2/c29-25-19-24(30-28(33)23-13-18-34-20-23)11-12-26(25)31-14-16-32(17-15-31)27(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-12,19,23,27H,13-18,20H2,(H,30,33)/t23-/m0/s1
InChIKeySTSKJQPZEBYZLR-QHCPKHFHSA-N
XLogP4.71
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.71
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]piperidin-1-yl]-3-fluorophenyl]oxolane-3-carboxamide
CID 58870638
N-[3-cyano-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]oxolane-3-carboxamide
CID 77334644
2-fluoro-5-(oxolane-3-carbonylamino)benzoic acid
CID 61270294
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)cyclopropanecarboxamide
CID 47311897
N-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3-(trifluoromethyl)phenyl]oxolane-3-carboxamide
CID 90316665
methyl 2-[4-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate
CID 58870692
methyl (4S)-2-[[4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazin-1-yl]-phenylmethyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 67678882
N-(3-cyano-4-piperazin-1-ylphenyl)oxolane-3-carboxamide
CID 57336447
2-ethyl-N-[3-fluoro-4-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperazin-1-yl]phenyl]butanamide
CID 67678645
N-(3,4-difluorophenyl)oxane-4-carboxamide
CID 31963323
N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-methylcyclopropane-1-carboxamide
CID 58870720

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-(4-benzhydrylpiperazin-1-yl)-3-fluorophenyl]oxolane-3-carboxamide?
The IUPAC name of (3S)-N-[4-(4-benzhydrylpiperazin-1-yl)-3-fluorophenyl]oxolane-3-carboxamide (CID 67678449) is (3S)-N-[4-(4-benzhydrylpiperazin-1-yl)-3-fluorophenyl]oxolane-3-carboxamide.
What is the SMILES notation for (3S)-N-[4-(4-benzhydrylpiperazin-1-yl)-3-fluorophenyl]oxolane-3-carboxamide?
The canonical SMILES for (3S)-N-[4-(4-benzhydrylpiperazin-1-yl)-3-fluorophenyl]oxolane-3-carboxamide is O=C(Nc1ccc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(F)c1)[C@H]1CCOC1.
What is the InChIKey of (3S)-N-[4-(4-benzhydrylpiperazin-1-yl)-3-fluorophenyl]oxolane-3-carboxamide?
The InChIKey is STSKJQPZEBYZLR-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H30FN3O2/c29-25-19-24(30-28(33)23-13-18-34-20-23)11-12-26(25)31-14-16-32(17-15-31)27(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-12,19,23,27H,13-18,20H2,(H,30,33)/t23-/m0/s1.
What are the key properties of (3S)-N-[4-(4-benzhydrylpiperazin-1-yl)-3-fluorophenyl]oxolane-3-carboxamide?
(3S)-N-[4-(4-benzhydrylpiperazin-1-yl)-3-fluorophenyl]oxolane-3-carboxamide has a molecular weight of 459.57 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-(4-benzhydrylpiperazin-1-yl)-3-fluorophenyl]oxolane-3-carboxamide is sourced from PubChem (CID 67678449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).