1-(4-chlorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide

C26H31ClFN3O2 — CID 59688460

IUPAC1-(4-chlorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide
SMILESCC(C)CN1C(=O)C2(CCN(C(=O)N[C@@H](C)c3ccc(F)cc3)CC2)C1c1ccc(Cl)cc1
InChIInChI=1S/C26H31ClFN3O2/c1-17(2)16-31-23(20-4-8-21(27)9-5-20)26(24(31)32)12-14-30(15-13-26)25(33)29-18(3)19-6-10-22(28)11-7-19/h4-11,17-18,23H,12-16H2,1-3H3,(H,29,33)/t18-,23?/m0/s1
InChIKeyJCFQFHPBIIMDOS-XNUZUHMRSA-N
MW472.00 g/mol
LogP5.57
Rot. Bonds5

About 1-(4-chlorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide

1-(4-chlorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide (PubChem CID 59688460) has the molecular formula C26H31ClFN3O2 and a molecular weight of 472.00 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide
PubChem CID59688460
Molecular FormulaC26H31ClFN3O2
Molecular Weight472.00 g/mol
Exact Mass471.21
IUPAC Name1-(4-chlorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide
SMILESCC(C)CN1C(=O)C2(CCN(C(=O)N[C@@H](C)c3ccc(F)cc3)CC2)C1c1ccc(Cl)cc1
InChIInChI=1S/C26H31ClFN3O2/c1-17(2)16-31-23(20-4-8-21(27)9-5-20)26(24(31)32)12-14-30(15-13-26)25(33)29-18(3)19-6-10-22(28)11-7-19/h4-11,17-18,23H,12-16H2,1-3H3,(H,29,33)/t18-,23?/m0/s1
InChIKeyJCFQFHPBIIMDOS-XNUZUHMRSA-N
XLogP5.57
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.00
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide (CID 59688460) is 1-(4-chlorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide is CC(C)CN1C(=O)C2(CCN(C(=O)N[C@@H](C)c3ccc(F)cc3)CC2)C1c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide?
The InChIKey is JCFQFHPBIIMDOS-XNUZUHMRSA-N. The full InChI is InChI=1S/C26H31ClFN3O2/c1-17(2)16-31-23(20-4-8-21(27)9-5-20)26(24(31)32)12-14-30(15-13-26)25(33)29-18(3)19-6-10-22(28)11-7-19/h4-11,17-18,23H,12-16H2,1-3H3,(H,29,33)/t18-,23?/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide?
1-(4-chlorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide has a molecular weight of 472.00 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide is sourced from PubChem (CID 59688460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).