cinnolin-4-yl-[4-[(3S)-4-[(1S,2S)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone

C32H38F3N5O2 — CID 68776291

IUPACcinnolin-4-yl-[4-[(3S)-4-[(1S,2S)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone
SMILESCCO[C@H]1Cc2cc(C(F)(F)F)ccc2[C@@H]1N1CCN(C2(C)CCN(C(=O)c3cnnc4ccccc34)CC2)C[C@@H]1C
InChIInChI=1S/C32H38F3N5O2/c1-4-42-28-18-22-17-23(32(33,34)35)9-10-24(22)29(28)40-16-15-39(20-21(40)2)31(3)11-13-38(14-12-31)30(41)26-19-36-37-27-8-6-5-7-25(26)27/h5-10,17,19,21,28-29H,4,11-16,18,20H2,1-3H3/t21-,28-,29-/m0/s1
InChIKeyPQMUTKQTYCGXRG-IZKCBNJNSA-N
MW581.68 g/mol
LogP5.35
Rot. Bonds5

About cinnolin-4-yl-[4-[(3S)-4-[(1S,2S)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone

cinnolin-4-yl-[4-[(3S)-4-[(1S,2S)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone (PubChem CID 68776291) has the molecular formula C32H38F3N5O2 and a molecular weight of 581.68 g/mol. Its IUPAC name is cinnolin-4-yl-[4-[(3S)-4-[(1S,2S)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Namecinnolin-4-yl-[4-[(3S)-4-[(1S,2S)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone
PubChem CID68776291
Molecular FormulaC32H38F3N5O2
Molecular Weight581.68 g/mol
Exact Mass581.30
IUPAC Namecinnolin-4-yl-[4-[(3S)-4-[(1S,2S)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone
SMILESCCO[C@H]1Cc2cc(C(F)(F)F)ccc2[C@@H]1N1CCN(C2(C)CCN(C(=O)c3cnnc4ccccc34)CC2)C[C@@H]1C
InChIInChI=1S/C32H38F3N5O2/c1-4-42-28-18-22-17-23(32(33,34)35)9-10-24(22)29(28)40-16-15-39(20-21(40)2)31(3)11-13-38(14-12-31)30(41)26-19-36-37-27-8-6-5-7-25(26)27/h5-10,17,19,21,28-29H,4,11-16,18,20H2,1-3H3/t21-,28-,29-/m0/s1
InChIKeyPQMUTKQTYCGXRG-IZKCBNJNSA-N
XLogP5.35
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.68
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cinnolin-4-yl-[4-[(3S)-4-[(1S,2S)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone?
The IUPAC name of cinnolin-4-yl-[4-[(3S)-4-[(1S,2S)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone (CID 68776291) is cinnolin-4-yl-[4-[(3S)-4-[(1S,2S)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone.
What is the SMILES notation for cinnolin-4-yl-[4-[(3S)-4-[(1S,2S)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone?
The canonical SMILES for cinnolin-4-yl-[4-[(3S)-4-[(1S,2S)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone is CCO[C@H]1Cc2cc(C(F)(F)F)ccc2[C@@H]1N1CCN(C2(C)CCN(C(=O)c3cnnc4ccccc34)CC2)C[C@@H]1C.
What is the InChIKey of cinnolin-4-yl-[4-[(3S)-4-[(1S,2S)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone?
The InChIKey is PQMUTKQTYCGXRG-IZKCBNJNSA-N. The full InChI is InChI=1S/C32H38F3N5O2/c1-4-42-28-18-22-17-23(32(33,34)35)9-10-24(22)29(28)40-16-15-39(20-21(40)2)31(3)11-13-38(14-12-31)30(41)26-19-36-37-27-8-6-5-7-25(26)27/h5-10,17,19,21,28-29H,4,11-16,18,20H2,1-3H3/t21-,28-,29-/m0/s1.
What are the key properties of cinnolin-4-yl-[4-[(3S)-4-[(1S,2S)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone?
cinnolin-4-yl-[4-[(3S)-4-[(1S,2S)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone has a molecular weight of 581.68 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cinnolin-4-yl-[4-[(3S)-4-[(1S,2S)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 68776291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).