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

C32H47F3N4O — CID 46235463

IUPAC8-(cyclohexylmethyl)-2-[4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESC[C@H]1CCCCN1[C@H]1CCN(c2ccc(N3CCC4(CCN(CC5CCCCC5)CC4)C3=O)c(C(F)(F)F)c2)C1
InChIInChI=1S/C32H47F3N4O/c1-24-7-5-6-16-38(24)27-12-17-37(23-27)26-10-11-29(28(21-26)32(33,34)35)39-20-15-31(30(39)40)13-18-36(19-14-31)22-25-8-3-2-4-9-25/h10-11,21,24-25,27H,2-9,12-20,22-23H2,1H3/t24-,27-/m0/s1
InChIKeyIKHPFDZTDRAHRJ-IGKIAQTJSA-N
MW560.75 g/mol
LogP6.56
Rot. Bonds5

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

8-(cyclohexylmethyl)-2-[4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 46235463) has the molecular formula C32H47F3N4O and a molecular weight of 560.75 g/mol. Its IUPAC name is 8-(cyclohexylmethyl)-2-[4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-(cyclohexylmethyl)-2-[4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID46235463
Molecular FormulaC32H47F3N4O
Molecular Weight560.75 g/mol
Exact Mass560.37
IUPAC Name8-(cyclohexylmethyl)-2-[4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESC[C@H]1CCCCN1[C@H]1CCN(c2ccc(N3CCC4(CCN(CC5CCCCC5)CC4)C3=O)c(C(F)(F)F)c2)C1
InChIInChI=1S/C32H47F3N4O/c1-24-7-5-6-16-38(24)27-12-17-37(23-27)26-10-11-29(28(21-26)32(33,34)35)39-20-15-31(30(39)40)13-18-36(19-14-31)22-25-8-3-2-4-9-25/h10-11,21,24-25,27H,2-9,12-20,22-23H2,1H3/t24-,27-/m0/s1
InChIKeyIKHPFDZTDRAHRJ-IGKIAQTJSA-N
XLogP6.56
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.75
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-(m-Trifluorophenyl)piperazine, 4
CID 11292754
1-(m-Trifluorophenyl)piperazine, 6
CID 11453751
tert-butyl 2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]-2-(trifluoromethyl)phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 46233885
2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one
CID 46234223
8-(cyclopentylmethyl)-2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one
CID 46234383
2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 46234541
2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 46234698
2-[2-methyl-4-[(3S)-3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one
CID 46234703
2-[2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one
CID 46234851
9-(4-fluorobenzoyl)-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 46234852
9-(cyclohexanecarbonyl)-2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 46234853
2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-9-propan-2-yl-2,9-diazaspiro[5.5]undecan-1-one
CID 46234855

Frequently Asked Questions

What is the IUPAC name of 8-(cyclohexylmethyl)-2-[4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-(cyclohexylmethyl)-2-[4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one (CID 46235463) is 8-(cyclohexylmethyl)-2-[4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-(cyclohexylmethyl)-2-[4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-(cyclohexylmethyl)-2-[4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one is C[C@H]1CCCCN1[C@H]1CCN(c2ccc(N3CCC4(CCN(CC5CCCCC5)CC4)C3=O)c(C(F)(F)F)c2)C1.
What is the InChIKey of 8-(cyclohexylmethyl)-2-[4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is IKHPFDZTDRAHRJ-IGKIAQTJSA-N. The full InChI is InChI=1S/C32H47F3N4O/c1-24-7-5-6-16-38(24)27-12-17-37(23-27)26-10-11-29(28(21-26)32(33,34)35)39-20-15-31(30(39)40)13-18-36(19-14-31)22-25-8-3-2-4-9-25/h10-11,21,24-25,27H,2-9,12-20,22-23H2,1H3/t24-,27-/m0/s1.
What are the key properties of 8-(cyclohexylmethyl)-2-[4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one?
8-(cyclohexylmethyl)-2-[4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 560.75 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclohexylmethyl)-2-[4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 46235463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).