oxolan-3-yl-[4-[4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]piperazin-1-yl]methanone

C26H28F3N5O2 — CID 171504087

IUPACoxolan-3-yl-[4-[4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]piperazin-1-yl]methanone
SMILESC[C@@H](Nc1cnnc2ccc(N3CCN(C(=O)C4CCOC4)CC3)cc12)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H28F3N5O2/c1-17(18-3-2-4-20(13-18)26(27,28)29)31-24-15-30-32-23-6-5-21(14-22(23)24)33-8-10-34(11-9-33)25(35)19-7-12-36-16-19/h2-6,13-15,17,19H,7-12,16H2,1H3,(H,31,32)/t17-,19?/m1/s1
InChIKeyMXAYOJJNEQOULY-DUSLRRAJSA-N
MW499.54 g/mol
LogP4.51
Rot. Bonds5

About oxolan-3-yl-[4-[4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]piperazin-1-yl]methanone

oxolan-3-yl-[4-[4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]piperazin-1-yl]methanone (PubChem CID 171504087) has the molecular formula C26H28F3N5O2 and a molecular weight of 499.54 g/mol. Its IUPAC name is oxolan-3-yl-[4-[4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Nameoxolan-3-yl-[4-[4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]piperazin-1-yl]methanone
PubChem CID171504087
Molecular FormulaC26H28F3N5O2
Molecular Weight499.54 g/mol
Exact Mass499.22
IUPAC Nameoxolan-3-yl-[4-[4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]piperazin-1-yl]methanone
SMILESC[C@@H](Nc1cnnc2ccc(N3CCN(C(=O)C4CCOC4)CC3)cc12)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H28F3N5O2/c1-17(18-3-2-4-20(13-18)26(27,28)29)31-24-15-30-32-23-6-5-21(14-22(23)24)33-8-10-34(11-9-33)25(35)19-7-12-36-16-19/h2-6,13-15,17,19H,7-12,16H2,1H3,(H,31,32)/t17-,19?/m1/s1
InChIKeyMXAYOJJNEQOULY-DUSLRRAJSA-N
XLogP4.51
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]piperazin-1-yl]-(oxetan-3-yl)methanone
CID 170112748
[4-[4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone
CID 171504240
3-[(1R)-1-[[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]cinnolin-4-yl]amino]ethyl]-5-(trifluoromethyl)phenol
CID 171504022
N-[1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]piperidin-4-yl]oxolane-3-carboxamide
CID 171503910
[(3R)-4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-3-methylpiperazin-1-yl]-(oxetan-3-yl)methanone
CID 171504234
[(1S,3R)-3-(oxan-4-ylamino)cyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 129171652
methyl 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]piperidine-4-carboxylate
CID 171504356
7-[4-(oxolane-3-carbonyl)piperazin-1-yl]-3-propan-2-ylquinazolin-4-one
CID 126897247
[4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]-3-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[4-[(3R)-oxolane-3-carbonyl]piperazin-1-yl]phthalazin-1-yl]propyl]amino]phthalazin-6-yl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone
CID 156526957
6-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]cinnolin-4-amine
CID 171504343
[4-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone
CID 171503947
pyrrolidin-3-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 119828342

Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl-[4-[4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]piperazin-1-yl]methanone?
The IUPAC name of oxolan-3-yl-[4-[4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]piperazin-1-yl]methanone (CID 171504087) is oxolan-3-yl-[4-[4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]piperazin-1-yl]methanone.
What is the SMILES notation for oxolan-3-yl-[4-[4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]piperazin-1-yl]methanone?
The canonical SMILES for oxolan-3-yl-[4-[4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]piperazin-1-yl]methanone is C[C@@H](Nc1cnnc2ccc(N3CCN(C(=O)C4CCOC4)CC3)cc12)c1cccc(C(F)(F)F)c1.
What is the InChIKey of oxolan-3-yl-[4-[4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]piperazin-1-yl]methanone?
The InChIKey is MXAYOJJNEQOULY-DUSLRRAJSA-N. The full InChI is InChI=1S/C26H28F3N5O2/c1-17(18-3-2-4-20(13-18)26(27,28)29)31-24-15-30-32-23-6-5-21(14-22(23)24)33-8-10-34(11-9-33)25(35)19-7-12-36-16-19/h2-6,13-15,17,19H,7-12,16H2,1H3,(H,31,32)/t17-,19?/m1/s1.
What are the key properties of oxolan-3-yl-[4-[4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]piperazin-1-yl]methanone?
oxolan-3-yl-[4-[4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]piperazin-1-yl]methanone has a molecular weight of 499.54 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl-[4-[4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 171504087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).