2-fluoro-N-[(1R)-6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)benzamide

C31H30F4N4O2 — CID 59505537

IUPAC2-fluoro-N-[(1R)-6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)benzamide
SMILESO=C(N[C@@H]1CCc2ccc(C(=O)N3CCC4(CCN(c5ccncc5)CC4)C3)cc21)c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C31H30F4N4O2/c32-25-3-1-2-24(31(33,34)35)27(25)28(40)37-26-7-6-20-4-5-21(18-23(20)26)29(41)39-17-12-30(19-39)10-15-38(16-11-30)22-8-13-36-14-9-22/h1-5,8-9,13-14,18,26H,6-7,10-12,15-17,19H2,(H,37,40)/t26-/m1/s1
InChIKeyMYZDRBMSJHZOKM-AREMUKBSSA-N
MW566.60 g/mol
LogP5.79
Rot. Bonds4

About 2-fluoro-N-[(1R)-6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)benzamide

2-fluoro-N-[(1R)-6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)benzamide (PubChem CID 59505537) has the molecular formula C31H30F4N4O2 and a molecular weight of 566.60 g/mol. Its IUPAC name is 2-fluoro-N-[(1R)-6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(1R)-6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)benzamide
PubChem CID59505537
Molecular FormulaC31H30F4N4O2
Molecular Weight566.60 g/mol
Exact Mass566.23
IUPAC Name2-fluoro-N-[(1R)-6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)benzamide
SMILESO=C(N[C@@H]1CCc2ccc(C(=O)N3CCC4(CCN(c5ccncc5)CC4)C3)cc21)c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C31H30F4N4O2/c32-25-3-1-2-24(31(33,34)35)27(25)28(40)37-26-7-6-20-4-5-21(18-23(20)26)29(41)39-17-12-30(19-39)10-15-38(16-11-30)22-8-13-36-14-9-22/h1-5,8-9,13-14,18,26H,6-7,10-12,15-17,19H2,(H,37,40)/t26-/m1/s1
InChIKeyMYZDRBMSJHZOKM-AREMUKBSSA-N
XLogP5.79
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.60
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(1R)-6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[(1R)-6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)benzamide (CID 59505537) is 2-fluoro-N-[(1R)-6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[(1R)-6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[(1R)-6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)benzamide is O=C(N[C@@H]1CCc2ccc(C(=O)N3CCC4(CCN(c5ccncc5)CC4)C3)cc21)c1c(F)cccc1C(F)(F)F.
What is the InChIKey of 2-fluoro-N-[(1R)-6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)benzamide?
The InChIKey is MYZDRBMSJHZOKM-AREMUKBSSA-N. The full InChI is InChI=1S/C31H30F4N4O2/c32-25-3-1-2-24(31(33,34)35)27(25)28(40)37-26-7-6-20-4-5-21(18-23(20)26)29(41)39-17-12-30(19-39)10-15-38(16-11-30)22-8-13-36-14-9-22/h1-5,8-9,13-14,18,26H,6-7,10-12,15-17,19H2,(H,37,40)/t26-/m1/s1.
What are the key properties of 2-fluoro-N-[(1R)-6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)benzamide?
2-fluoro-N-[(1R)-6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)benzamide has a molecular weight of 566.60 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(1R)-6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)benzamide is sourced from PubChem (CID 59505537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).