N-[(2S)-1-[(4S)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C31H31F7N4O6 — CID 159122224

IUPACN-[(2S)-1-[(4S)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESC[C@@H](CN1CCC2(CC1)C(=O)NC[C@H]2c1ccc(F)cc1)NC(=O)c1cnc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29FN4O2.2C2HF3O2/c1-18(31-25(33)21-14-20-4-2-3-5-24(20)29-15-21)17-32-12-10-27(11-13-32)23(16-30-26(27)34)19-6-8-22(28)9-7-19;2*3-2(4,5)1(6)7/h2-9,14-15,18,23H,10-13,16-17H2,1H3,(H,30,34)(H,31,33);2*(H,6,7)/t18-,23-;;/m0../s1
InChIKeyKFVJUEFVIBGOHY-IOGPUEAOSA-N
MW688.60 g/mol
LogP4.75
Rot. Bonds5

About N-[(2S)-1-[(4S)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[(2S)-1-[(4S)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 159122224) has the molecular formula C31H31F7N4O6 and a molecular weight of 688.60 g/mol. Its IUPAC name is N-[(2S)-1-[(4S)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[(2S)-1-[(4S)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID159122224
Molecular FormulaC31H31F7N4O6
Molecular Weight688.60 g/mol
Exact Mass688.21
IUPAC NameN-[(2S)-1-[(4S)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESC[C@@H](CN1CCC2(CC1)C(=O)NC[C@H]2c1ccc(F)cc1)NC(=O)c1cnc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29FN4O2.2C2HF3O2/c1-18(31-25(33)21-14-20-4-2-3-5-24(20)29-15-21)17-32-12-10-27(11-13-32)23(16-30-26(27)34)19-6-8-22(28)9-7-19;2*3-2(4,5)1(6)7/h2-9,14-15,18,23H,10-13,16-17H2,1H3,(H,30,34)(H,31,33);2*(H,6,7)/t18-,23-;;/m0../s1
InChIKeyKFVJUEFVIBGOHY-IOGPUEAOSA-N
XLogP4.75
TPSA148.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.60
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(4S)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[(2S)-1-[(4S)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 159122224) is N-[(2S)-1-[(4S)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[(2S)-1-[(4S)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[(2S)-1-[(4S)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is C[C@@H](CN1CCC2(CC1)C(=O)NC[C@H]2c1ccc(F)cc1)NC(=O)c1cnc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2S)-1-[(4S)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KFVJUEFVIBGOHY-IOGPUEAOSA-N. The full InChI is InChI=1S/C27H29FN4O2.2C2HF3O2/c1-18(31-25(33)21-14-20-4-2-3-5-24(20)29-15-21)17-32-12-10-27(11-13-32)23(16-30-26(27)34)19-6-8-22(28)9-7-19;2*3-2(4,5)1(6)7/h2-9,14-15,18,23H,10-13,16-17H2,1H3,(H,30,34)(H,31,33);2*(H,6,7)/t18-,23-;;/m0../s1.
What are the key properties of N-[(2S)-1-[(4S)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-[(2S)-1-[(4S)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 688.60 g/mol, XLogP of 4.75, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(4S)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159122224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).