8-(furan-3-carbonyl)-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one

C29H35F3N4O3 — CID 46235611

IUPAC8-(furan-3-carbonyl)-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESC[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCC4(CCN(C(=O)c5ccoc5)CC4)C3=O)c(C(F)(F)F)c2)C1
InChIInChI=1S/C29H35F3N4O3/c1-20-3-2-11-35(20)23-6-12-34(18-23)22-4-5-25(24(17-22)29(30,31)32)36-15-10-28(27(36)38)8-13-33(14-9-28)26(37)21-7-16-39-19-21/h4-5,7,16-17,19-20,23H,2-3,6,8-15,18H2,1H3/t20-,23-/m0/s1
InChIKeyAHOLDHVYFHBULL-REWPJTCUSA-N
MW544.62 g/mol
LogP5.02
Rot. Bonds4

About 8-(furan-3-carbonyl)-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one

8-(furan-3-carbonyl)-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 46235611) has the molecular formula C29H35F3N4O3 and a molecular weight of 544.62 g/mol. Its IUPAC name is 8-(furan-3-carbonyl)-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-(furan-3-carbonyl)-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID46235611
Molecular FormulaC29H35F3N4O3
Molecular Weight544.62 g/mol
Exact Mass544.27
IUPAC Name8-(furan-3-carbonyl)-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESC[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCC4(CCN(C(=O)c5ccoc5)CC4)C3=O)c(C(F)(F)F)c2)C1
InChIInChI=1S/C29H35F3N4O3/c1-20-3-2-11-35(20)23-6-12-34(18-23)22-4-5-25(24(17-22)29(30,31)32)36-15-10-28(27(36)38)8-13-33(14-9-28)26(37)21-7-16-39-19-21/h4-5,7,16-17,19-20,23H,2-3,6,8-15,18H2,1H3/t20-,23-/m0/s1
InChIKeyAHOLDHVYFHBULL-REWPJTCUSA-N
XLogP5.02
TPSA60.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.62
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-(furan-3-carbonyl)-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(furan-3-carbonyl)-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-(furan-3-carbonyl)-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one (CID 46235611) is 8-(furan-3-carbonyl)-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-(furan-3-carbonyl)-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-(furan-3-carbonyl)-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one is C[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCC4(CCN(C(=O)c5ccoc5)CC4)C3=O)c(C(F)(F)F)c2)C1.
What is the InChIKey of 8-(furan-3-carbonyl)-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is AHOLDHVYFHBULL-REWPJTCUSA-N. The full InChI is InChI=1S/C29H35F3N4O3/c1-20-3-2-11-35(20)23-6-12-34(18-23)22-4-5-25(24(17-22)29(30,31)32)36-15-10-28(27(36)38)8-13-33(14-9-28)26(37)21-7-16-39-19-21/h4-5,7,16-17,19-20,23H,2-3,6,8-15,18H2,1H3/t20-,23-/m0/s1.
What are the key properties of 8-(furan-3-carbonyl)-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one?
8-(furan-3-carbonyl)-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 544.62 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(furan-3-carbonyl)-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 46235611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).