CID 176589503

C32H36F6N2O6 — CID 176589503

IUPAC—
SMILESO=C(O[C@@H]1CCC[C@]2(C1)OOC1(CC3CCC1CC3)O2)N1CCCCC1C(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C32H36F6N2O6/c33-31(34,35)23-7-3-6-21-22(15-25(32(36,37)38)39-26(21)23)27(41)24-8-1-2-14-40(24)28(42)43-20-5-4-13-29(17-20)44-30(46-45-29)16-18-9-11-19(30)12-10-18/h3,6-7,15,18-20,24,27,41H,1-2,4-5,8-14,16-17H2/t18?,19?,20-,24?,27?,29-,30?/m1/s1
InChIKeyBKYULQANCNCNGQ-GNFZWZINSA-N
MW658.64 g/mol
LogP7.82
Rot. Bonds3

About CID 176589503

CID 176589503 (PubChem CID 176589503) has the molecular formula C32H36F6N2O6 and a molecular weight of 658.64 g/mol.

Molecular Properties

Compound NameCID 176589503
PubChem CID176589503
Molecular FormulaC32H36F6N2O6
Molecular Weight658.64 g/mol
Exact Mass658.25
IUPAC Name—
SMILESO=C(O[C@@H]1CCC[C@]2(C1)OOC1(CC3CCC1CC3)O2)N1CCCCC1C(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C32H36F6N2O6/c33-31(34,35)23-7-3-6-21-22(15-25(32(36,37)38)39-26(21)23)27(41)24-8-1-2-14-40(24)28(42)43-20-5-4-13-29(17-20)44-30(46-45-29)16-18-9-11-19(30)12-10-18/h3,6-7,15,18-20,24,27,41H,1-2,4-5,8-14,16-17H2/t18?,19?,20-,24?,27?,29-,30?/m1/s1
InChIKeyBKYULQANCNCNGQ-GNFZWZINSA-N
XLogP7.82
TPSA90.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.64
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

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CID 166947132
benzyl 2-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]piperidine-1-carboxylate
CID 162534490
[2,8-bis(trifluoromethyl)quinolin-4-yl]-(1-pentylpiperidin-2-yl)methanol
CID 126761882
[2,8-bis(trifluoromethyl)quinolin-4-yl]-cyclopentylmethanol
CID 59451320
[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-1-(2-phenylethyl)piperidin-2-yl]methanol
CID 57258588
4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methoxy]-4-oxobutanoic acid;N,N-diethylethanamine
CID 25168733
(R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(1R,2E)-2-hydroxyiminocyclopentyl]methanol
CID 44519169
CID 176589507
CID 176589507
[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-(1-propylpiperidin-2-yl)propyl] acetate
CID 58160543
(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-1-ium-2-yl]methanol
CID 24848226
(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-pyrrolidin-2-yl]methanol
CID 59084682
1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-pyrrolidin-1-ylethanol
CID 23004032

Frequently Asked Questions

What is the IUPAC name of CID 176589503?
The IUPAC name of CID 176589503 (CID 176589503) is not available.
What is the SMILES notation for CID 176589503?
The canonical SMILES for CID 176589503 is O=C(O[C@@H]1CCC[C@]2(C1)OOC1(CC3CCC1CC3)O2)N1CCCCC1C(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12.
What is the InChIKey of CID 176589503?
The InChIKey is BKYULQANCNCNGQ-GNFZWZINSA-N. The full InChI is InChI=1S/C32H36F6N2O6/c33-31(34,35)23-7-3-6-21-22(15-25(32(36,37)38)39-26(21)23)27(41)24-8-1-2-14-40(24)28(42)43-20-5-4-13-29(17-20)44-30(46-45-29)16-18-9-11-19(30)12-10-18/h3,6-7,15,18-20,24,27,41H,1-2,4-5,8-14,16-17H2/t18?,19?,20-,24?,27?,29-,30?/m1/s1.
What are the key properties of CID 176589503?
CID 176589503 has a molecular weight of 658.64 g/mol, XLogP of 7.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176589503 is sourced from PubChem (CID 176589503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).