3-[[(4S)-4-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]pyrrolidin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane

C24H32F3N5 — CID 166711646

IUPAC3-[[(4S)-4-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]pyrrolidin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)c3nccnc23)CC1CN1CCC2(CCNCC2)CC1
InChIInChI=1S/C24H32F3N5/c1-17-14-32(20-3-2-19(24(25,26)27)21-22(20)30-11-10-29-21)16-18(17)15-31-12-6-23(7-13-31)4-8-28-9-5-23/h2-3,10-11,17-18,28H,4-9,12-16H2,1H3/t17-,18?/m1/s1
InChIKeyOGDRTLNHPCSYSX-QNSVNVJESA-N
MW447.55 g/mol
LogP4.19
Rot. Bonds3

About 3-[[(4S)-4-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]pyrrolidin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane

3-[[(4S)-4-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]pyrrolidin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane (PubChem CID 166711646) has the molecular formula C24H32F3N5 and a molecular weight of 447.55 g/mol. Its IUPAC name is 3-[[(4S)-4-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]pyrrolidin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name3-[[(4S)-4-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]pyrrolidin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane
PubChem CID166711646
Molecular FormulaC24H32F3N5
Molecular Weight447.55 g/mol
Exact Mass447.26
IUPAC Name3-[[(4S)-4-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]pyrrolidin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)c3nccnc23)CC1CN1CCC2(CCNCC2)CC1
InChIInChI=1S/C24H32F3N5/c1-17-14-32(20-3-2-19(24(25,26)27)21-22(20)30-11-10-29-21)16-18(17)15-31-12-6-23(7-13-31)4-8-28-9-5-23/h2-3,10-11,17-18,28H,4-9,12-16H2,1H3/t17-,18?/m1/s1
InChIKeyOGDRTLNHPCSYSX-QNSVNVJESA-N
XLogP4.19
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4S)-4-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]pyrrolidin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 3-[[(4S)-4-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]pyrrolidin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane (CID 166711646) is 3-[[(4S)-4-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]pyrrolidin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 3-[[(4S)-4-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]pyrrolidin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 3-[[(4S)-4-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]pyrrolidin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane is C[C@@H]1CN(c2ccc(C(F)(F)F)c3nccnc23)CC1CN1CCC2(CCNCC2)CC1.
What is the InChIKey of 3-[[(4S)-4-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]pyrrolidin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane?
The InChIKey is OGDRTLNHPCSYSX-QNSVNVJESA-N. The full InChI is InChI=1S/C24H32F3N5/c1-17-14-32(20-3-2-19(24(25,26)27)21-22(20)30-11-10-29-21)16-18(17)15-31-12-6-23(7-13-31)4-8-28-9-5-23/h2-3,10-11,17-18,28H,4-9,12-16H2,1H3/t17-,18?/m1/s1.
What are the key properties of 3-[[(4S)-4-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]pyrrolidin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane?
3-[[(4S)-4-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]pyrrolidin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane has a molecular weight of 447.55 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4S)-4-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]pyrrolidin-3-yl]methyl]-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 166711646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).